5-Methoxy-2-methylbenzoic Acid - CAS 3168-59-0

Catalog:	BB021024
Product Name:	5-Methoxy-2-methylbenzoic Acid
CAS:	3168-59-0
Synonyms:	5-methoxy-2-methylbenzoic acid; 5-methoxy-2-methylbenzoic acid

Technical Data

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Computed Properties

IUPAC Name:	5-methoxy-2-methylbenzoic acid
Description:	5-Methoxy-2-methylbenzoic Acid (CAS# 3168-59-0) is a useful research chemical.
Molecular Weight:	166.17
Molecular Formula:	C9H10O3
Canonical SMILES:	CC1=C(C=C(C=C1)OC)C(=O)O
InChI:	InChI=1S/C9H10O3/c1-6-3-4-7(12-2)5-8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
InChI Key:	OJDIEULKBFEZGD-UHFFFAOYSA-N
Boiling Point:	306 °C at 760 mmHg
Density:	1.168 g/cm³
MDL:	MFCD01846081
LogP:	1.70180

Publication Number	Title	Priority Date
US-2021292330-A1	Pyrrolidine-fused heterocycles	20200228
WO-2021173923-A1	Pyrrolidine-fused heterocycles	20200228
WO-2020163673-A1	Inhibitors of adenylate-forming enzyme mene	20190207
US-2020282048-A1	Use of imidazopyrimidine for modulating human immune response	20171114
BR-112019020252-A2	compounds useful as alkali inhibitors 1	20170331

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	167
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	166.062994177
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	166.062994177
Rotatable Bond Count:	2
Topological Polar Surface Area:	46.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8