AG001541

1215074-49-9 | Benzoic acid, 3-fluoro-4-(methylsulfonyl)-, methyl ester

AG001541

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CAS Number	1215074-49-9
Catalog Number	AG001541(AGN-PC-09SGA2)
Chemical Name	Benzoic acid, 3-fluoro-4-(methylsulfonyl)-, methyl ester
IUPAC Name	methyl 3-fluoro-4-methylsulfonylbenzoate
InChI	InChI=1S/C9H9FO4S/c1-14-9(11)6-3-4-8(7(10)5-6)15(2,12)13/h3-5H,1-2H3
InChI Key	ACDGZYOVJKPTRE-UHFFFAOYSA-N
MDL Number	MFCD15143295
Molecular Formula	C9H9FO4S
Molecular Weight	232.2288
SMILES	COC(=O)C1=CC=C(C(F)=C1)S(C)(=O)=O
Synonyms	1215074-49-9, METHYL 3-FLUORO-4-(METHYLSULFONYL)BENZOATE, 3-FLUORO-4-(METHYLSULFONYL)BENZOIC ACID METHYL ESTER, PubChem23145, Methyl3-Fluoro-4-(methylsulfonyl)benzoate, Methyl 3-fluoro-4-(methanesulfonyl)benzoate, KS-00000BGH, DTXSID40693814, 7029AJ, MFCD15143295, ZINC42684551, AKOS015888183, TRA0086359, methyl 3-fluoro-4-methylsulfonylbenzoate, AS-32197, SY007280, AB1000942, AJ-104649, AX8173933, DB-061924, TC-308491, FT-0765240, K-1599, MFCD15143295 (97+%), I01-10077, Benzoic acid, 3-fluoro-4-(methylsulfonyl)-, methyl ester, null, C9H9FO4S, 271-89-6,

Complexity	333
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	232.021g/mol
Formal Charge	0
Heavy Atom Count	15
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	232.225g/mol
Monoisotopic Mass	232.021g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	68.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H320-H335
Packing Group
Precautionary statements	P264-P270-P301+P312-P330
UN Code

Certificate of Analysis

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