2-Methyl-5-(methylsulfonyl)benzoic Acid - CAS 151104-37-9

Catalog:	BB010610
Product Name:	2-Methyl-5-(methylsulfonyl)benzoic Acid
CAS:	151104-37-9
Synonyms:	2-methyl-5-methylsulfonylbenzoic acid; 2-methyl-5-methylsulfonylbenzoic acid

Technical Data

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Computed Properties

IUPAC Name:	2-methyl-5-methylsulfonylbenzoic acid
Description:	2-Methyl-5-(methylsulfonyl)benzoic Acid (CAS# 151104-37-9) is a useful research chemical.
Molecular Weight:	214.24
Molecular Formula:	C9H10O4S
Canonical SMILES:	CC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)O
InChI:	InChI=1S/C9H10O4S/c1-6-3-4-7(14(2,12)13)5-8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
InChI Key:	KRVIUQHVAZLPNU-UHFFFAOYSA-N
LogP:	2.17750

Publication Number	Title	Priority Date
EP-2968303-B1	Octahydrocyclopentapyrroles, their preparation and use	20130314
EP-3495357-A1	4-phenylpiperidines, their preparation and use	20130314
US-10273243-B2	4-phenylpiperidines, their preparation and use	20130314
US-2016024007-A1	Octahydrocyclopentapyrroles, their preparation and use	20130314
US-2016046632-A1	Octahydropyrrolopyrroles their preparation and use	20130314

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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:	314
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	214.02997997
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	214.02997997
Rotatable Bond Count:	2
Topological Polar Surface Area:	79.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.1