3,4-Difluoro-2-methylbenzoic Acid - CAS 157652-31-8

Catalog:	BB011340
Product Name:	3,4-Difluoro-2-methylbenzoic Acid
CAS:	157652-31-8
Synonyms:	3,4-difluoro-2-methylbenzoic acid; 3,4-difluoro-2-methylbenzoic acid

Technical Data

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Computed Properties

IUPAC Name:	3,4-difluoro-2-methylbenzoic acid
Description:	3,4-Difluoro-2-methylbenzoic Acid (CAS# 157652-31-8) is a useful research chemical.
Molecular Weight:	172.13
Molecular Formula:	C8H6F2O2
Canonical SMILES:	CC1=C(C=CC(=C1F)F)C(=O)O
InChI:	InChI=1S/C8H6F2O2/c1-4-5(8(11)12)2-3-6(9)7(4)10/h2-3H,1H3,(H,11,12)
InChI Key:	AGUUCAUQWFAFPR-UHFFFAOYSA-N
Boiling Point:	268 °C at 760 mmHg
Density:	1.359 g/cm³
MDL:	MFCD07777153
LogP:	1.97140

Publication Number	Title	Priority Date
CN-112858534-A	HPLC detection method for baroxavir ester intermediate and related substances thereof	20210323
CN-113292412-A	Synthetic method of 3, 4-difluoro-2-methylbenzoic acid and intermediate thereof	20200224
CN-112851508-A	Preparation method of Barosavir intermediate	20191127
CN-110790690-A	Synthetic method of 3, 4-difluoro-2- ((phenylthio) methyl) benzoic acid	20191118
CN-110204433-A	The synthetic method of the fluoro- 2- methyl benzoic acid of 3,4- of one kind bis-	20190626

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	184
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	172.03358575
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	172.03358575
Rotatable Bond Count:	1
Topological Polar Surface Area:	37.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2