AG003JFF

185945-88-4 | 3-Fluoro-4-(methylsulphonyl)benzoic acid

AG003JFF

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CAS Number	185945-88-4
Catalog Number	AG003JFF(AGN-PC-0NMP4V)
Chemical Name	3-Fluoro-4-(methylsulphonyl)benzoic acid
IUPAC Name	3-fluoro-4-methylsulfonylbenzoic acid
InChI	InChI=1S/C8H7FO4S/c1-14(12,13)7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)
InChI Key	QJHFDGZWRWQZCR-UHFFFAOYSA-N
MDL Number	MFCD09743730
Molecular Formula	C8H7FO4S
Molecular Weight	218.2022
SMILES	O=C(O)C1=CC=C(S(=O)(C)=O)C(F)=C1
Synonyms	3-Fluoro-4-(methylsulfonyl)benzoic acid, 185945-88-4, 3-Fluoro-4-methylsulfonylbenzoic acid, 3-fluoro-4-methanesulfonylbenzoic acid, 3-fluoro-4-(methylsulphonyl)benzoic acid, Benzoic acid, 3-fluoro-4-(methylsulfonyl)-, SCHEMBL4597784, CTK7I7665, DTXSID70650213, QJHFDGZWRWQZCR-UHFFFAOYSA-N, 6237AD, MFCD09743730, ZINC15443641, AKOS015852947, 3-fluoro-4-methylsulfonyl-benzoic acid, PS-6814, TRA0044796, 4-Carboxy-3-fluorophenyl methyl sulphone, 3-Fluoro-4-(methanesulfonyl)benzoic acid, AJ-67498, SY006933, AB0065343, DB-065549, TR-048547, BB 0259367, FT-0762236, K-5599, MFCD09743730 (95+%), C8H7FO4S, 3-Fluoro-4-(methylsulfonyl)benzoicAcid,

Complexity	319
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	218.005g/mol
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	218.198g/mol
Monoisotopic Mass	218.005g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	79.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.8

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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