AG003JPR

1186663-65-9 | 3-Methyl-4-(methylsulfonyl)benzoic acid

AG003JPR

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CAS Number	1186663-65-9
Catalog Number	AG003JPR(AGN-PC-09T3XN)
Chemical Name	3-Methyl-4-(methylsulfonyl)benzoic acid
IUPAC Name	3-methyl-4-methylsulfonylbenzoic acid
InChI	InChI=1S/C9H10O4S/c1-6-5-7(9(10)11)3-4-8(6)14(2,12)13/h3-5H,1-2H3,(H,10,11)
InChI Key	JVBNILACPMFONW-UHFFFAOYSA-N
MDL Number	MFCD12828714
Molecular Formula	C9H10O4S
Molecular Weight	214.2383
SMILES	c1(ccc(c(c1)C)S(=O)(=O)C)C(=O)O
Synonyms	3-METHYL-4-(METHYLSULFONYL)BENZOIC ACID, 1186663-65-9, SCHEMBL2590708, JVBNILACPMFONW-UHFFFAOYSA-N, 5914AJ, MFCD12828714, ZINC42684413, 3-methyl-4-methylsulfonylbenzoic acid, 4-methanesulfonyl-3-methylbenzoic acid, AKOS022183476, 3-methyl-4-methylsulfonyl-benzoic acid, TRA0072011, AS-32488, SY006352, AB0065320, AJ-104573, DB-014562, TC-307463, FT-0729075, K-1322, MFCD12828714 (97+%), C9H10O4S, 23856-21-5,

Complexity	314
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	214.03g/mol
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	214.235g/mol
Monoisotopic Mass	214.03g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	79.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.5

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P280-P301+P312-P302+P352-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number