461-97-2|3,5-Dimethylfluorobenzene| Ambeed

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Structure of 461-97-2

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Quality Control of [ 461-97-2 ] Purity: 97% SDS Specification

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Product Details of [ 461-97-2 ]

CAS No. :	461-97-2
Formula :	C₈H₉F
M.W :	124.16
SMILES Code :	CC1=CC(C)=CC(F)=C1
MDL No. :	MFCD00052366
Boiling Point :	No data available
InChI Key :	RCWIWNUVHNAUQC-UHFFFAOYSA-N
Pubchem ID :	521192

Safety of [ 461-97-2 ]

GHS Pictogram:
Signal Word:	Danger
Hazard Statements:	H225-H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338
Class:	3
UN#:	1993
Packing Group:	Ⅲ

Computational Chemistry of [ 461-97-2 ] Show Less

Physicochemical Properties

Num. heavy atoms	9
Num. arom. heavy atoms	6
Fraction Csp3	0.25
Num. rotatable bonds	0
Num. H-bond acceptors	1.0
Num. H-bond donors	0.0
Molar Refractivity	36.33
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	0.0 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.24
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	2.81
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	2.86
Log P_o/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.	3.37
Log P_o/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	3.19
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	2.9

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-2.87
Solubility	0.166 mg/ml ; 0.00134 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.	-2.47
Solubility	0.423 mg/ml ; 0.00341 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	-3.41
Solubility	0.0487 mg/ml ; 0.000393 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	Low
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	Yes
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.	-5.06 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.	0.55

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	0.0 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)	1.0

Application In Synthesis of [ 461-97-2 ]

* 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 [ 461-97-2 ]

[ 461-97-2 ] Synthesis Path-Downstream 1~35

1
[ 461-97-2 ]
[ 315-12-8 ]
[ 315-13-9 ]

References: [1]Chemistry - A European Journal,2008,vol. 14,p. 5465 - 5481.
[2]Acta Chemica Scandinavica (1947),1955,vol. 9,p. 1079,1083.

2
[ 452-64-2 ]
[ 461-97-2 ]

References: [1]Journal of Organic Chemistry USSR (English Translation),1978,vol. 14,p. 1782 - 1788.
Zhurnal Organicheskoi Khimii,1978,vol. 14,p. 1922 - 1929.

3
[ 461-97-2 ]
[ 315-12-8 ]

Yield	Reaction Conditions	Operation in experiment
83%	With nitric acid; at -15 - 20℃; for 4h;	1 (6 g, 48.3 mmol, 1 eq) was cooled to -10 ° C and nitric acid (9 g, 143.78 mmol, 3 eq) was added drop wise for 20 min. The mixture was stirred at -15 DEG C for 1 hour, then carefully brought to room temperature and kept stirring for 3 hours. The mixture was poured into ice to give a yellow precipitate, which was filtered and then the filter cake was dissolved in DCM. The organic phase was washed with brine, dried over Na2SO4 and concentrated to give the desired product 2 as a white powder (6.8 g, 83percent yield).

References: [1]Patent: KR2018/69782,2018,A .Location in patent: Paragraph 0386; 0388; 0389-0391.
[2]Journal of the Chemical Society,1963,p. 5554 - 5556.
[3]Journal of Organic Chemistry,1981,vol. 46,p. 90 - 92.

4
[ 461-97-2 ]
[ 1583-66-0 ]

Yield	Reaction Conditions	Operation in experiment
14%		Example 2.6: 5-fluoroisophthalic acid; [0237] To a gently refluxing solution of 1.9 g (15.3 mmol) of <strong>[461-97-2]5-fluoro-m-xylene</strong> in about 13.5 mL of pyridine and about 9.5 mL of water was added 13.8 g (87.3 mmol) OfKMnO4 in several portions. After the mixture was refluxed for about 7 h, sodium sulfite was added to quench the excess KMnO4. The warm mixture was filtered, and IN HCl was added to a pH=3. The filtrate was washed with EtOAc, saturated with NaCl, and extracted with the extract of a mixture of (80 mL CHCl3: 10 mL MeOH: 10 mL H2O) 3-4 times. The combined extracts were dried over sodium sulfate, filtered, and concentrated to give about 400 mg (14percent yield) of diacid as a pale yellow solid.; Example 2.21: 5-fluoroisophthaIic acid; [0256] To a gently refluxing solution of 1.9 g (15.3 mmol) of <strong>[461-97-2]5-fluoro-m-xylene</strong> in about 13.5 mL of pyridine and about 9.5 mL of water was added 13.8 g (87.3 mmol) of KMnO4 in several portions. After the mixture was refiuxed for about 7 h, sodium sulfite was added to quench the excess KMnO4. The warm mixture was filtered, and IN HCl was added to a pH=3. The filtrate was washed with EtOAc, saturated with NaCl, and extracted with the extract of a mixture of (80 mL CHCl3: 10 mL MeOH: 10 mL H2O) 3-4 times. The combined extracts were dried over sodium sulfate, filtered, and concentrated to give about 400 mg (14percent yield) of 5-fluoroisophthalic acid as a pale yellow solid.
	In water; tert-butyl alcohol;	Reference Example 4 A solution of <strong>[461-97-2]5-fluoro-m-xylene</strong> (15.0 g) in t-butanol and water was heated to 70° C. under nitrogen and potassium permanganate (105 g) added in portions over 5 hours. The mixture was heated to reflux after each addition then cooled to 70° C. before the next addition. The mixture was then heated at reflux for 2 hours, cooled to 40° C. and filtered (HyFlo). The pad was washed with aqueous sodium hydroxide (0.5M) and the combined filtrate and washings were acidified (hydrochloric acid) and extracted (ethyl acetate). The extract was washed (water), dried (magnesium sulphate) and concentrated to give 5-fluoroisophthalic acid (15.3 g), NMR 8.37 (1H, t); 7.97 (2H, dd).

References: [1]Patent: WO2006/110668,2006,A1 .Location in patent: Page/Page column 55; 60.
[2]Journal of the Chemical Society. Perkin transactions II,1984,p. 529 - 532.
[3]Patent: US2003/181334,2003,A1 .

5
[ 461-97-2 ]
[ 19254-80-9 ]

References: [1]Journal of the American Chemical Society,1994,vol. 116,p. 1324 - 1336.

6
[ 108-69-0 ]
[ 461-97-2 ]

Yield	Reaction Conditions	Operation in experiment
88%		General procedure: 14 Typical continuous diazotization procedure: Material A (50 mL of aqueous solution containing amine (100 mmol), fluoroboric acid (120 mmol), hydrochloric acid (180 mmol)), and material B (50 mL of aqueous solution containing sodium nitrite (105 mmol)) were pumped into the T-joint at 4 mL/min, respectively, after a residence time of about 15 s at 25 °C in a reacting tube, the mixture flowed through the outlet and accumulated in the cooling vessel. Vigorous stirring was maintained. The solid was filtered with suction after the slurry was cooled to ?5 °C. The solid was washed with methanol and then dried in vacuo to yield the corresponding diazonium tetrafluoroborate. 15 Typical continuous fluorodediazoniation procedure: Slurry of the diazonium tetrafluoroborate prepared as above in 300 mL of cosolvent was introduced into a reacting tube continuously at a flow rate of 4 mL/min. The mixture was maintained for 1 min at setting temperature and then cooled in the tandem tube. The collected liquid was washed with aqueous NaOH and water, nearly colorless liquid was obtained.
	With tetrafluoroboric acid; sodium nitrite; at -5 - 100℃; for 1.08333h;	First, in a 250 mL three-necked flask,5mL of 95percent concentrated sulfuric acid and 10mL of fuming nitric acid were measured,In the beaker mixture after pouring into the constant pressure dropping funnel and plug the glass stopper,40 mL of 3,5-dimethylchlorobenzene,Poured into a flask,And a stirrer,Placed in an ice bath,Rapid agitation Control the temperature in the bottle below 30 ° C,The three-neck flask into the reaction solution has been added lOOmL water beaker,Fully stirred washing into the separatory funnel,Standing,Layered,Take the following organic phase,Distilled at 60 ° C,The distillate was collected to give 3,5-dimethylnitrobenzene;20 mL of the above prepared 3,5-dimethylnitrobenzene was charged in a 250 mL autoclave,And 180 mL of ethanol and 0.3percent palladium on charcoal were added,After stirring at 50 ° C for 30 min,After stirring, hydrogen gas was introduced into the autoclave,So that the pressure in the kettle 0. 3Mpa,Heating furnace heating,The reaction was carried out at 65 ° C for 50 minAfter the reaction, the mixture was allowed to cool down to room temperature,Open the reactor,The reactor of the reactants into the Buchner funnel for filtration,The residue was washed with absolute ethanol for 2 h and filtered,3, 5-dimethylaniline;To a 250 mL three-necked flask was added 25 mL of the above prepared 3,5-dimethylaniline,Then add 60mL mass fraction40percent of tetrafluoroboric acid,Placed in an ice-salt bath and cooled to -5 ° C,10 mL of 35percent sodium nitrite solution was added dropwise under vigorous stirring,Stirring was continued for 30 min,After completion of the reaction,The filter cake was washed three times with ice water and then filtered,The residue was dried in vacuo,Dried in vacuo, placed in a flask,Placed in 100 ° C heating decomposition,Decomposition 5min,And then cooled to 70 ° C for 30min,After cooling to room temperature to the beaker to join the solid-liquid ratio of 1: 1 water and 1: 1 petroleum ether,Stirring l0min after distillation at 110 ° C 30min,The fractions were collected to give 1,3-dimethyl-5-fluorobenzene;Into a three-neck flask, 20 mL of 1,3-dimethyl-5-fluorobenzene was added, 2 g of N-chlorosuccinimide was added thereto,Under the protection of ammonia at 70 ° C under reflux 3h,After refluxing, the mixture was cooled to room temperature and suction-filtered to obtain 1,3-bis (chloromethyl) _5-fluorobenzene.

References: [1]Tetrahedron Letters,2013,vol. 54,p. 1261 - 1263.
[2]Chemistry - A European Journal,2008,vol. 14,p. 5465 - 5481.
[3]Journal of the American Chemical Society,1994,vol. 116,p. 1324 - 1336.
[4]Journal of the Chemical Society. Perkin transactions II,1986,p. 169 - 174.
[5]Journal of the Chemical Society. Perkin transactions II,1984,p. 529 - 532.
[6]Patent: CN105399632,2016,A .Location in patent: Paragraph 0007.

7
3,5-dimethylbenzenediazonium tetrafluoroborate [ No CAS ]
[ 461-97-2 ]

References: [1]Journal of the Chemical Society,1963,p. 5554 - 5556.
[2]Journal of the Chemical Society. Perkin transactions II,1984,p. 529 - 532.

8
[ 461-97-2 ]
[ 109-89-7 ]
[ 3995-39-9 ]

References: [1]Journal of the Chemical Society. Perkin transactions II,1986,p. 169 - 174.

9
[ 461-97-2 ]
[ 315-13-9 ]

References: [1]Journal of the Chemical Society,1963,p. 5554 - 5556.

10
(3,5-Dimethylphenyl)(4'-methoxyphenyl)iodonium triflate [ No CAS ]
[ 696-62-8 ]
[ 461-97-2 ]
[ 22445-41-6 ]
[ 108-38-3 ]

References: [1]Journal of the Chemical Society. Perkin transactions I,1998,p. 2043 - 2046.

11
[ 461-97-2 ]
[ 255375-89-4 ]

References: [1]Journal of the Chemical Society. Perkin Transactions 2 (2001),1999,p. 2285 - 2290.

14
3,5-dimethyl-benzenediazonium-tetrafluoroborate [ No CAS ]
[ 461-97-2 ]

References: [1]Acta Chemica Scandinavica (1947),1955,vol. 9,p. 1079,1083.

15
[ 768-66-1 ]
[ 461-97-2 ]
1-(3,5-dimethylphenyl)-2,2,6,6-tetramethylpiperidine [ No CAS ]

References: [1]European Journal of Organic Chemistry,2001,p. 3985 - 3989.

16
[ 461-97-2 ]
[ 14659-58-6 ]

References: [1]Bulletin of the Chemical Society of Japan,2001,vol. 74,p. 2207 - 2218.
[2]Journal of the American Chemical Society,2018,vol. 140,p. 5127 - 5137.

17
[ 461-97-2 ]
[ 14659-61-1 ]