3-Chloro-5-methylbenzoic Acid - CAS 56961-33-2

Catalog:	BB029545
Product Name:	3-Chloro-5-methylbenzoic Acid
CAS:	56961-33-2
Synonyms:	3-chloro-5-methylbenzoic acid; 3-chloro-5-methylbenzoic acid

Technical Data

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Computed Properties

IUPAC Name:	3-chloro-5-methylbenzoic acid
Description:	3-Chloro-5-methylbenzoic Acid (CAS# 56961-33-2) is a useful research chemical.
Molecular Weight:	170.59
Molecular Formula:	C8H7ClO2
Canonical SMILES:	CC1=CC(=CC(=C1)C(=O)O)Cl
InChI:	InChI=1S/C8H7ClO2/c1-5-2-6(8(10)11)4-7(9)3-5/h2-4H,1H3,(H,10,11)
InChI Key:	MZUIOLZHUUHESU-UHFFFAOYSA-N
Boiling Point:	344.2 °C at 760 mmHg
Density:	1.607 g/cm³
MDL:	MFCD11007823
LogP:	2.34660

Publication Number	Title	Priority Date
WO-2021165195-A1	Heteroaryl-triazole compounds as pesticides	20200218
WO-2021110081-A1	Substituted pyrazolo[1,5-a]pyrimidine amino acid derivative and use thereof	20191204
WO-2021105091-A1	Novel heteroaryl-triazole compounds as pesticides	20191125
CN-112441907-A	Method for co-producing mono-substituted methyl benzoic acid and mono-substituted phthalic acid	20190830
WO-2021032687-A1	Antimalarial hexahydropyrimidine analogues	20190819

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Carbonyl Compounds

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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:	158
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	170.0134572
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	170.0134572
Rotatable Bond Count:	1
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.4