2,3-Difluoro-4-methylbenzoic acid - CAS 261763-37-5

Catalog:	BB019173
Product Name:	2,3-Difluoro-4-methylbenzoic acid
CAS:	261763-37-5
Synonyms:	2,3-difluoro-4-methylbenzoic acid; 2,3-difluoro-4-methylbenzoic acid

Technical Data

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Computed Properties

IUPAC Name:	2,3-difluoro-4-methylbenzoic acid
Description:	2,3-Difluoro-4-methylbenzoic acid (CAS# 261763-37-5) is a useful research chemical.
Molecular Weight:	172.13
Molecular Formula:	C8H6F2O2
Canonical SMILES:	CC1=C(C(=C(C=C1)C(=O)O)F)F
InChI:	InChI=1S/C8H6F2O2/c1-4-2-3-5(8(11)12)7(10)6(4)9/h2-3H,1H3,(H,11,12)
InChI Key:	ANVIYYKETYLSRV-UHFFFAOYSA-N
Boiling Point:	274 °C at 760 mmHg
Melting Point:	199-201 °C
Purity:	95 %
Density:	1.359 g/cm³
MDL:	MFCD01631643
LogP:	1.97140

Publication Number	Title	Priority Date
CN-110872247-A	Xofluza sulfur-containing heterocyclic compound, intermediate thereof and preparation method	20180829
US-2020149034-A1	Methods and Compositions for Synthesis of Encoded Libraries	20170317
EP-3428150-A1	Aromatic ring compound	20160311
JP-WO2017155050-A1	Aromatic ring compounds	20160311
US-10548877-B2	Aromatic ring compound	20160311

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, 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 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2