Home Cart Sign in  
Chemical Structure| 328-80-3 Chemical Structure| 328-80-3

Structure of 328-80-3

Chemical Structure| 328-80-3

*Storage: {[sel_prStorage]}

*Shipping: {[sel_prShipping]}

,{[proInfo.pro_purity]}

4.5 *For Research Use Only !

{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]} Purity: {[proInfo.pro_purity]}

Change View

Size Price VIP Price

US Stock

Global Stock

In Stock
{[ item.pr_size ]} Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]}

US Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days

  • {[ item.pr_size ]}

In Stock

- +

Please Login or Create an Account to: See VIP prices and availability

US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks

  • 1-2 Day Shipping
  • High Quality
  • Technical Support
Product Citations

Alternative Products

Product Details of [ 328-80-3 ]

CAS No. :328-80-3
Formula : C8H4F3NO4
M.W : 235.12
SMILES Code : O=C(O)C1=CC(C(F)(F)F)=CC([N+]([O-])=O)=C1
MDL No. :MFCD00024509
InChI Key :ODCLHXGXGFBBTA-UHFFFAOYSA-N
Pubchem ID :616602

Safety of [ 328-80-3 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Computational Chemistry of [ 328-80-3 ] Show Less

Physicochemical Properties

Num. heavy atoms 16
Num. arom. heavy atoms 6
Fraction Csp3 0.12
Num. rotatable bonds 3
Num. H-bond acceptors 7.0
Num. H-bond donors 1.0
Molar Refractivity 47.23
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

83.12 Ų

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

0.95
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

2.16
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

3.46
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

1.58
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

0.18
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.67

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-2.74
Solubility 0.43 mg/ml ; 0.00183 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-3.54
Solubility 0.0681 mg/ml ; 0.00029 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-2.04
Solubility 2.12 mg/ml ; 0.00902 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

No
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-6.2 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

0.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.56

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

2.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

2.0

Application In Synthesis of [ 328-80-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 328-80-3 ]

[ 328-80-3 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 67-56-1 ]
  • [ 328-80-3 ]
  • [ 22227-63-0 ]
YieldReaction ConditionsOperation in experiment
95% sulfuric acid;Reflux; 3-Nitro-5-(trifluoromethyl)benzoic acid (8) (1.0 g, 4.52 mmol) was dissolved in methanol (30 mL) and a drop of sulfuric acid was added to the solution. The solution was heated at reflux overnight. After cooling to room temperature, the solvent was evaporated and the residue was extracted with ethyl acetate and water. The organic solution was washed with IN aqueous sodium hydroxide (x 2), was dried over magnesium sulfate, was filtered and was concentrated to give methyl 3-nitro-5- (trifluoromethyl)benzoate (1.01 g, 95percent yield) as a yellow solid. XH NMR (400 MHz, CDC13): delta 9.05 (s, 1H), 8.68 (s, 1H), 8.63 (s, 1H), 4.04 (s, 3H).
93% With acetyl chloride; In methanol; ethyl acetate; at 0℃; for 6.66667h;Reflux; Reference Example 27Methyl 3-nitro-5-(trifluoromethyl)benzoateTo an ice cooled stirred solution of 3-nitro-5-(trifluoromethyl)benzoic acid (25.00 g, 106.3 mmol) in methanol (500 mL) was added acetyl chloride (22.00 g, 280.2 mmol) dropwise over 20 min.After the addition was complete, the reaction mixture was stirred for 20 min at 0° C., then heated at reflux for 6 h and then cooled to room temperature.The reaction mixture was concentrated under reduced pressure and the residue was dissolved in ethyl acetate, washed with saturated aqueous sodium bicarbonate, filtered through a silica gel and concentrated under reduced pressure to provide methyl 3-nitro-5-(trifluoromethyl)benzoate (24.65 g, 93percent) as a pale yellow oil.1H NMR (500 MHz, CDCl3) delta ppm 4.04 (s, 3H), 8.63 (s, 1H), 8.68 (s, 1H), 9.05 (t, J=1.60 Hz, 1H).
92% With acetyl chloride; at 20℃; for 18.0h; AcC1 (19.5 mL) was added dropwise to a solution of 3-nitro-5-(trifluoromethyl)benzoicacid (19.50 g, 83.00 mmol) in MeOH (195 mL) at rt and stirred 18 h. The resultingmixture was concentrated under vacuum, washed with a solution of 10percent of K2C03, extracted twice with DCM, dried over MgSO4, filtrated and concentrated under vacuum to give 19 g of intermediate 267 (92percent yield).
90% With sulfuric acid; at 0 - 25℃; for 16.0h; To a mixture of 3-nitro-5-(trifluoromethyl)benzoic acid (20 g, 85 mmol) in MeOH (200 mL) was added H2SO4 (12 mL, 225 mmol) at 0 °C dropwise, then the mixture was stirred for 16 h at 25 °C. Then the solvent was concentrated and was adjusted pH = 9 with NaHC03 solution. The solvent was concentrated to give the residue which was extracted with DCM (200 mL x 2), dried over NaaSOzi, filtered, and concentrated to yield an oil of methyl 3-nitro-5-(trifluoromethyl)benzoate (20 g, 76 mmol, 90percent yield): lH NMR (400 MHz, CD3OD) delta 8.99 (s, 1H), 8.74 (s, 1H), 8.62 (s, 1H), 4.01 (s, 3H); ES-LCMS m/z 250 (M+l).
88% hydrogenchloride; at 20℃; Methyl 3-nitro-5-(trifluoromethyl)benzoate. 3-Nitro-5-(trifluoromethyl) benzoic acid (25.0 g, 106.3 mmol) was dissolved in methanol (60 mL) which was bubbled with hydrochloric acid gas for 1 h. The reaction was allowed to stir at room temperature overnight and concentrated. The crude product was dissolved in ethyl acetate, washed with water (2.x.), brine (2.x.) dried over sodium sulfate and concentrated. Flash chromatography on silica gel afforded 23.4 g (88percent) of the desired compound. 1H-NMR (CDCl3, 500 MHz) delta 9.02 (s, H), 8.66 (s, 1H), 8.61 (s, 1H), 4.03 (s, 3H).
87% With sulfuric acid; for 48.0h;Reflux; 3-Nitro-5-trifluoromethylbenzoic acid (32a) (1 g, 4.25 mmol)was dissolved in methanol (15 mL), and 5 drops of concentratedsulfuric acid were added. The mixture was refluxed for 48 h. Thesolvents were then evaporated under reduced pressure, and theresidue was dissolved in EtOAc (20 mL) and washed with 5percentNa2CO3 (3 x 20 mL) and brine (1 x 20 mL). The organic layer wasdried over anhydrous Na2SO4 and evaporated under reducedpressure. Methyl 3-nitro-5-trifluoromethylbenzoate was usedwithout further purification. Yield: 87percent as a colorless oil. 1H NMR(500 MHz, CDCl3) delta 9.05 (t, J = 1.8 Hz, 1H), 8.68 (t, J = 1.8 Hz, 1H),8.63 (s, 1H), 4.05 (s, 3H). 13C NMR (126 MHz, CDCl3) delta 163.62,148.47,133.16, 132.83 (q, J = 34.7 Hz), 131.87 (q, J = 3.5 Hz), 127.50, 124.42(q, J = 3.8 Hz), 122.37 (q, J = 273.2 Hz), 53.26.
86% With sulfuric acid; for 20.0h;Heating / reflux; 14). Synthesis of (3-chloromethyl-5-trifluoromethyl-phenyl)-dimethylamine; A solution of 5-nitro-3-(trifluoromethyl)benzoic acid (2.35 g, 10 mmol) and H2SO4 (53 mul_, 1 mmol) in methanol (30 mL) is allowed to warm to reflux and stir for 20 hours. The mixture is cooled to room temperature, then the mixture is concentrated under reduced pressure. The obtained residue is neutralized with saturated aq. NaHCO3. The mixture is extracted with CH2CI2. The combined organic layer is washed with brine, dried over <n="162"/>Na2SO4, filtrated, and concentrated under reduced pressure to give 3-nitro-5-trifluoromethyl- benzoic acid methyl ester (2.15 g, 86percent), which is used in the next step without further purification.
70% With sulfuric acid; for 3.0h;Inert atmosphere; Reflux; To a flame dried pressure tube under argon was added 3-nitro-5-(trifluoromethyl)benzoic acid (450 mg, 1.91 mmol) and 20 mL of anhydrous MeOH. Sulfuric acid (0.176 mL) was added and the reaction was heated to reflux and stirred for 3 h. The reaction was cooled to room temperature and slowly poured onto solid NaHCO3, filtered, diluted with 20 mL of deionized H2O, and extracted with EtOAc (x 2). The pooled organic layers were dried with MgSO4, filtered, and concentrated under reduced pressure to give crude material that was purified with column chromatography (75/25 hexanes/EtOAc) to give 11 (332 mg, 1.33 mmol) in 70percent yield as a colorless oil that slowly solidified at 0°C into a white solid.
With sulfuric acid;Heating / reflux; Trifluoromethyl-3-nitrobenzoic acid (0.7g, 3.0 mmol) was dissolved in methanol and 10 drops of sulphuric acid (cone.) were added, and the reaction was stirred over night at reflux temperature. Methanol was removed and the residue re-dissolved in dichloromethane and washed with water. The solvent was dried (magnesium sulphate) and removed under vacuum to give 0.71 g of 5- trifluoromethyl-3-nitrobenzoate methyl ester.
With sulfuric acid;Heating / reflux; 5-Trifluoromethyl-3-nitrobenzoic acid (0.7g, 3.0 mmol) was dissolved in methanol and 10 drops of sulphuric acid (conc.) were added, and the reaction was stirred over night at reflux temperature. Methanol was removed and the residue re-dissolved in dichloromethane and washed with water. The solvent was dried (magnesium sulphate) and removed under vacuum to give 0. 71 g of 5- trifluoromethyl-3-nitrobenzoate methyl ester.
With thionyl chloride; for 5.0h;Reflux; Add thionyl chloride (2 mL) dropwise to the solution of 3-nitro-5-(trifluoromethyl) benzoic acid (1.5 g, 6.4 mmol) in methanol (20 mL), reflux for 5 hrs. TLC (PE:EtOAc=l:l) shows the reaction is complete. Concentrate under reduced pressure to give the crude product (1.8 g, 100percent) which is used in next step without further purification.
With thionyl chloride; for 5.0h;Reflux; Add thionyl chloride (2 mL) dropwise to the solution of 3-nitro-5-(trifluoromethyl)benzoic acid (1.5 g, 6.4 mmol) in methanol (20 mL), reflux for 5 hrs. TLC (PE:EtOAc=1:1) shows the reaction is complete. Concentrate under reduced pressure to give the crude product (1.8 g, 100percent) which is used in next step without further purification.
With toluene-4-sulfonic acid; for 8.0h;Reflux; (Reference Example 28) Synthesis of methyl 3-amino-5-(trifluoromethyl)benzoate: A solution of 3-nitro-5-(trifluoromethyl)benzoic acid (1.0 g, 4.2 mmol) and p-toluenesulfonic acid (0.05 g) in methanol was stirred while heating under reflux for eight hours. The obtained solution was returned to room temperature and then concentrated under vacuum. The obtained residue was dissolved in methanol, palladium (5.0percent by weight) on carbon (containing 50percent water by weight, 0.2 g) was added thereto, and the obtained solution was stirred at room temperature for three hours under hydrogen atmosphere. The reaction mixture was filtered through Celite® and the filtrate was concentrated under vacuum. The obtained crude product was purified by silica gel column chromatography (hexane:ethyl acetate = 2:1, Rf = 0.47) to obtain the title compound (0.85 g, 91percent) (hereinafter referred to as the compound of Reference Example 28) as an oily substance. MS(ESI) [M + H]+: 220.

  • 3
  • [ 328-80-3 ]
  • [ 22227-63-0 ]
YieldReaction ConditionsOperation in experiment
91% With sulfuric acid; In methanol; water; Intermediate 46: Methyl 3-nitro-5-(trifluoromethyl)-benzoate Methanol (20 ml) was added to 3-nitro-5-(trifluoromethyl)benzoic acid (5.1 g, 22 mmol) to preapre a solution, and 2.0 ml of concentrated sulfuric acid was added to the solution. The mixture was heated under reflux for 1.5 hr. The temperature of the reaction mixture was returned to room temperature, and the reaction mixture was then slowly poured into sodium hydrogencarbonate. The insolubles were filtered, 300 ml of water was then added thereto, and the mixture was extracted twice with 200 ml of ethyl acetate. The combined organic layers were dried over anhydrous magnesium sulfate and were concentrated under the reduced pressure. The residue was purified by column chromatography on silica gel (development system: hexane: ethyl acetate = 6: 1) to give the title compound (5.0 g, 91percent). Physicochemical properties of intermediate 46
  • 4
  • [ 328-80-3 ]
  • [ 74-88-4 ]
  • [ 22227-63-0 ]
YieldReaction ConditionsOperation in experiment
92% With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 15.0h; To a solution of 3-nitro-5- (trifluoromethyl) benzoic acid(3.00 g, 12.8 irimol) in N,N-dimethylformamide (100 mL) were added potassium carbonate (5.29 g, 38.3 mmol) and iodomethane(1.19 mL, 19.1 mmol), and the mixture was stirred at room temperature for 15 hr. The reaction mixture was diluted with water, and extracted with ethyl acetate (chi3) . The organic layer was washed with saturated brine, dried over anhydrous magnesium sulfate, and filtrated. The filtrate was' concentrated under reduced pressure, and the residue, was collected by filtration and washed with ethyl acetate-hexane to give the title compound (2.90 g, 92percent) as a yellow solid.1H-NMR (DMSO-de, 300 MHz) delta'3.95 (3H, s) , 8.55 (IH, s), 8.75(IH, s) , 8.81 (IH, s) .
  • 6
  • [ 67-56-1 ]
  • [ 328-80-3 ]
  • [ 22235-25-2 ]
YieldReaction ConditionsOperation in experiment
0.85 g To a solution of 3-nitro-5-(trifluoromethyl)benzoic acid (1.0 g, 4.25 mmol) in methanol, a catalyst amount of p-toluenesulfonic acid was added, and the obtained solution was heated under reflux for 15 hours. The obtained reaction liquid was returned to room temperature and then concentrated to the half of the original volume. Palladium (10% by weight) on carbon (containing 50% water by weight, 0.062 g) was added to the reaction liquid, and the obtained solution was stirred for one hour under hydrogen atmosphere. The reaction liquid was filtered through Celite, the filtrate was concentrated under vacuum, and the obtained crude product was purified by silica gel column chromatography (eluent; hexane:ethyl acetate = 90:10 ? 60:40) to obtain the title compound (0.85 g). MS(ESI) [M + H]+: 221.
 

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 328-80-3 ]

Fluorinated Building Blocks

Chemical Structure| 116965-16-3

A252800 [116965-16-3]

3-Nitro-4-(trifluoromethyl)benzoic acid

Similarity: 0.96

Chemical Structure| 320-37-6

A156788 [320-37-6]

4-Nitro-2-(trifluoromethyl)benzoic acid

Similarity: 0.94

Chemical Structure| 847547-06-2

A241500 [847547-06-2]

5-Nitro-2-(trifluoromethyl)benzoic acid

Similarity: 0.94

Chemical Structure| 22227-63-0

A216469 [22227-63-0]

Methyl 3-nitro-5-(trifluoromethyl)benzoate

Similarity: 0.93

Chemical Structure| 320-94-5

A366673 [320-94-5]

2-Nitro-4-trifluoromethylbenzoic acid

Similarity: 0.92

Aryls

Chemical Structure| 116965-16-3

A252800 [116965-16-3]

3-Nitro-4-(trifluoromethyl)benzoic acid

Similarity: 0.96

Chemical Structure| 320-37-6

A156788 [320-37-6]

4-Nitro-2-(trifluoromethyl)benzoic acid

Similarity: 0.94

Chemical Structure| 847547-06-2

A241500 [847547-06-2]

5-Nitro-2-(trifluoromethyl)benzoic acid

Similarity: 0.94

Chemical Structure| 22227-63-0

A216469 [22227-63-0]

Methyl 3-nitro-5-(trifluoromethyl)benzoate

Similarity: 0.93

Chemical Structure| 320-94-5

A366673 [320-94-5]

2-Nitro-4-trifluoromethylbenzoic acid

Similarity: 0.92

Carboxylic Acids

Chemical Structure| 116965-16-3

A252800 [116965-16-3]

3-Nitro-4-(trifluoromethyl)benzoic acid

Similarity: 0.96

Chemical Structure| 320-37-6

A156788 [320-37-6]

4-Nitro-2-(trifluoromethyl)benzoic acid

Similarity: 0.94

Chemical Structure| 847547-06-2

A241500 [847547-06-2]

5-Nitro-2-(trifluoromethyl)benzoic acid

Similarity: 0.94

Chemical Structure| 320-94-5

A366673 [320-94-5]

2-Nitro-4-trifluoromethylbenzoic acid

Similarity: 0.92

Chemical Structure| 328-68-7

A139102 [328-68-7]

3-Amino-5-(trifluoromethyl)benzoic acid

Similarity: 0.84

Nitroes

Chemical Structure| 116965-16-3

A252800 [116965-16-3]

3-Nitro-4-(trifluoromethyl)benzoic acid

Similarity: 0.96

Chemical Structure| 320-37-6

A156788 [320-37-6]

4-Nitro-2-(trifluoromethyl)benzoic acid

Similarity: 0.94

Chemical Structure| 847547-06-2

A241500 [847547-06-2]

5-Nitro-2-(trifluoromethyl)benzoic acid

Similarity: 0.94

Chemical Structure| 22227-63-0

A216469 [22227-63-0]

Methyl 3-nitro-5-(trifluoromethyl)benzoate

Similarity: 0.93

Chemical Structure| 320-94-5

A366673 [320-94-5]

2-Nitro-4-trifluoromethylbenzoic acid

Similarity: 0.92

Trifluoromethyls

Chemical Structure| 116965-16-3

A252800 [116965-16-3]

3-Nitro-4-(trifluoromethyl)benzoic acid

Similarity: 0.96

Chemical Structure| 320-37-6

A156788 [320-37-6]

4-Nitro-2-(trifluoromethyl)benzoic acid

Similarity: 0.94

Chemical Structure| 847547-06-2

A241500 [847547-06-2]

5-Nitro-2-(trifluoromethyl)benzoic acid

Similarity: 0.94

Chemical Structure| 22227-63-0

A216469 [22227-63-0]

Methyl 3-nitro-5-(trifluoromethyl)benzoate

Similarity: 0.93

Chemical Structure| 320-94-5

A366673 [320-94-5]

2-Nitro-4-trifluoromethylbenzoic acid

Similarity: 0.92