Home Cart Sign in  
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 76-04-0 Chemical Structure| 76-04-0

Structure of Chlorodifluoroacetic acid
CAS No.: 76-04-0

Chemical Structure| 76-04-0

*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 [ 76-04-0 ]

CAS No. :76-04-0
Formula : C2HClF2O2
M.W : 130.48
SMILES Code : O=C(O)C(F)(Cl)F
MDL No. :MFCD00004176
InChI Key :OAWAZQITIZDJRB-UHFFFAOYSA-N
Pubchem ID :66154

Safety of [ 76-04-0 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H314-H290
Precautionary Statements:P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338-P310-P406-P405
Class:8
UN#:3261
Packing Group:

Computational Chemistry of [ 76-04-0 ] Show Less

Physicochemical Properties

Num. heavy atoms 7
Num. arom. heavy atoms 0
Fraction Csp3 0.5
Num. rotatable bonds 1
Num. H-bond acceptors 4.0
Num. H-bond donors 1.0
Molar Refractivity 18.44
TPSA ?

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

37.3 Ų

Lipophilicity

Log Po/w (iLOGP)?

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

0.64
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

1.15
Log Po/w (WLOGP)?

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

1.74
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.

0.49
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

1.15
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.03

Water Solubility

Log S (ESOL):?

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

-1.31
Solubility 6.43 mg/ml ; 0.0493 mol/l
Class?

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

Very soluble
Log S (Ali)?

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

-1.53
Solubility 3.87 mg/ml ; 0.0297 mol/l
Class?

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

Very 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

-0.44
Solubility 47.4 mg/ml ; 0.363 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

Yes
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.

-6.28 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

2.0
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

1.0 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)

1.12

Application In Synthesis of [ 76-04-0 ]

* 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 [ 76-04-0 ]

[ 76-04-0 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 64-17-5 ]
  • [ 76-04-0 ]
  • [ 383-62-0 ]
YieldReaction ConditionsOperation in experiment
78.5% With toluene-4-sulfonic acid; In dichloromethane; at 20 - 33℃; for 38.5h;Heating / reflux; (VO 504. 3 G (3. 87MOL) CHLORDIFLUORESSIGSaURE UND 5. 0 G p-Toluolsulfonsaure werden in 775 ml Methylenchlorid gelost und bei Raumtemperatur innerhalb von 30min mit 311. 6 G (6. 76 MOL) Ethanol versetzt (Temperaturanstieg auf 33oC). Man ruhrt 38 h unter Ruckfluss am Wasserabscheider nach und kuhlt auf Raumtemperatur ab. Zur Aufarbeitung wascht man mit Wasser (200 ml), gesattigter Natriumhydrogencarbonatlosung (200 ml) und erneut mit Wasser (200 ml), trocknet uber Natriumsulfat, filtriert und destilliert das Losungsmittel ab. Anschliesend wird durch fraktionierte Destillation WEITER AUFGEREINIGT ;-- Man erhalt 488.9 g (98% ig, 78.5 % der Theorie) an Chlordifluoressigsaureethylester (Siedepunkt 94- 96oC).
  • 2
  • [ 75-69-4 ]
  • [ 383-62-0 ]
  • 1,1,3-trichloro-2-ethoxy-1,3,3-trifluoro-propan-2-ol [ No CAS ]
  • [ 56753-83-4 ]
  • [ 76-04-0 ]
  • 3
  • [ 383-62-0 ]
  • [ 381-73-7 ]
  • [ 454-31-9 ]
  • [ 76-04-0 ]
  • 4
  • [ 383-62-0 ]
  • [ 201230-82-2 ]
  • [ 76-04-0 ]
  • 5
  • [ 147460-41-1 ]
  • [ 76-04-0 ]
  • [ 954235-83-7 ]
YieldReaction ConditionsOperation in experiment
With sodium carbonate; In N,N-dimethyl-formamide; at 90.0℃; Compound 15 (80 g, 0.42 mol) was dissolved in DMF (800 mL), and sodium carbonate (266 g, 2.5 mol) wasadded. The temperature was increased to 90 C. Chlorodifluoroacetic acid (191 g, 1.46 mol) was added dropwise. Afterthe completion of addition, temperature was maintained at 90 C to react overnight. The reaction solution is cooled toroom temperature, poured slowly into ice water, and extracted twice with ethyl acetate. The organic phases were combined,washed once with saturated brine, dried over anhydrous sodium sulfate, and spin-dried to obtain 95 g of crudeproduct, which was used directly in the next reaction. 1H NMR (400 MHz, CDCl3): delta 7.62-7.58 (m, 1H), 7.04-7.01 (m,1H), 6.93-6.88 (m, 1H), 6.57 (t, J = 72.8 Hz, 1H); MS (ESI) (m/z): [M+H]+ 240.9.
 

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 76-04-0 ]

Fluorinated Building Blocks

Chemical Structure| 1895-39-2

A280716 [1895-39-2]

Sodium 2-chloro-2,2-difluoroacetate

Similarity: 0.97

Chemical Structure| 2923-18-4

A173394 [2923-18-4]

Sodium 2,2,2-trifluoroacetate

Similarity: 0.56

Chemical Structure| 373-96-6

A197546 [373-96-6]

2,2-Difluoropropanoic acid

Similarity: 0.50

Chemical Structure| 431-47-0

A980349 [431-47-0]

Methyl 2,2,2-trifluoroacetate

Similarity: 0.50

Aliphatic Chain Hydrocarbons

Chemical Structure| 1895-39-2

A280716 [1895-39-2]

Sodium 2-chloro-2,2-difluoroacetate

Similarity: 0.97

Chemical Structure| 373-96-6

A197546 [373-96-6]

2,2-Difluoropropanoic acid

Similarity: 0.50

Chemical Structure| 431-47-0

A980349 [431-47-0]

Methyl 2,2,2-trifluoroacetate

Similarity: 0.50

Chlorides

Chemical Structure| 1895-39-2

A280716 [1895-39-2]

Sodium 2-chloro-2,2-difluoroacetate

Similarity: 0.97

Carboxylic Acids

Chemical Structure| 373-96-6

A197546 [373-96-6]

2,2-Difluoropropanoic acid

Similarity: 0.50