AG00366O

142994-06-7 | 2-Methylsulfonyl-4-(trifluoromethyl)benzoic acid

AG00366O

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CAS Number	142994-06-7
Catalog Number	AG00366O(AGN-PC-01WFHT)
Chemical Name	2-Methylsulfonyl-4-(trifluoromethyl)benzoic acid
IUPAC Name	2-methylsulfonyl-4-(trifluoromethyl)benzoic acid
InChI	InChI=1S/C9H7F3O4S/c1-17(15,16)7-4-5(9(10,11)12)2-3-6(7)8(13)14/h2-4H,1H3,(H,13,14)
InChI Key	OGYBDKOCZVSHQI-UHFFFAOYSA-N
MDL Number	MFCD09037774
Molecular Formula	C9H7F3O4S
Molecular Weight	268.2097
SMILES	CS(=O)(=O)C1=C(C(=O)O)C=CC(=C1)C(F)(F)F
UNII	5W8IAI1FON
Synonyms	142994-06-7, 2-(Methylsulfonyl)-4-(trifluoromethyl)benzoic acid, 2-METHYLSULFONYL-4-TRIFLUOROMETHYLBENZOIC ACID, UNII-5W8IAI1FON, Benzoic acid, 2-(methylsulfonyl)-4-(trifluoromethyl)-, 2-METHYLSULFONYL-4-TRIFLUOROMETHYL BENZOIC ACID, 5W8IAI1FON, 2-methylsulfonyl-4-(trifluoromethyl)benzoic acid, 2-methanesulfonyl-4-(trifluoromethyl)benzoic acid, AK-38053, Benzoic acid,2-(methylsulfonyl)-4-(trifluoromethyl)-, PubChem18317, ACMC-20a0uj, SCHEMBL2228176, CTK4C3427, OGYBDKOCZVSHQI-UHFFFAOYSA-N, BCP15397, KS-000025ZZ, ANW-52025, EBD260533, MFCD09037774, ZINC71606069, AKOS015891577, 2-mesyl-4-trifluoromethylbenzoic acid;, ACN-036312, CS-W003578, GS-4461, RP29549, RPA-203328, AC-27552, AN-31711, BR-38053, SC-22150, SY030565, AB0022283, AJ-118192, AX8166894, DB-063453, TX-016093, 4CH-009123, AM20020483, FT-0696929, ST24027638, W3111, MFCD09037774 (95%), 2-methylsulfonyl-4-trifluoromethylbenzoic acid;, 2-methylsulphonyl-4-trifluoromethylbenzoic acid, S-4516, 2-methanesulfonyl-4-trifluoromethylbenzoic acid;, 2-methylsulfonyl-4-trifluoromethyl benzoic acid;, 2-(methylsulphonyl)-4-trifluoromethylbenzoic acid, 2-(methylsulphonyl)-4-trifluoromethylbenzoic acid;, 2-methylsulfonyl-4-(trifluoromethyl)benzoic acid;, 994M067, A807996, 2-(Methylsulfonyl)-4-(trifluoromethyl)-benzoic acid, I01-9847, J-506474, C9H7F3O4S, 2-(Methylsulfonyl)-4-(trifluoromethyl)benzoicacid, 2-METHYLSULFONYL-4-TRIFLUOROMETHYLBENZOICACID,

Complexity	395
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	268.002g/mol
Formal Charge	0
Heavy Atom Count	17
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	268.206g/mol
Monoisotopic Mass	268.002g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	79.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.6

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302+H312+H332-H315-H319-H335
Packing Group
Precautionary statements	P261-P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number