AG001VE2

160819-39-6 | Benzoic acid, 4-fluoro-3-(methylsulfonyl)-, methyl ester

AG001VE2

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CAS Number	160819-39-6
Catalog Number	AG001VE2(AGN-PC-0N9YOA)
Chemical Name	Benzoic acid, 4-fluoro-3-(methylsulfonyl)-, methyl ester
IUPAC Name	methyl 4-fluoro-3-methylsulfonylbenzoate
InChI	InChI=1S/C9H9FO4S/c1-14-9(11)6-3-4-7(10)8(5-6)15(2,12)13/h3-5H,1-2H3
InChI Key	YUVSGFLZOSEKEA-UHFFFAOYSA-N
MDL Number	MFCD20491420
Molecular Formula	C9H9FO4S
Molecular Weight	232.2288
SMILES	COC(=O)C1=CC=C(F)C(=C1)S(C)(=O)=O
Synonyms	Methyl 4-Fluoro-3-(methylsulfonyl)benzoate, 160819-39-6, methyl 4-fluoro-3-methylsulfonylbenzoate, methyl 3-methylsulphonyl-4-fluorobenzoate, Benzoic acid, 4-fluoro-3-(methylsulfonyl)-, methyl ester, SCHEMBL1110755, CTK8E1885, KS-00000BMP, YUVSGFLZOSEKEA-UHFFFAOYSA-N, 7071AJ, MFCD20491420, ZINC34432380, AKOS022184025, RTR-000997, TRA0007386, AJ-88511, AS-32392, CJ-18367, SY017163, Methyl4-Fluoro-3-(methylsulfonyl)benzoate, DB-021513, FT-0763783, K-5039, MFCD20491420 (97+%), 4-Fluoro-3-methanesulfonyl-benzoic acid methyl ester, C9H9FO4S, CID10752025, Methyl 4-fluoro-3-methylsulfonyl-benzoate, 104-50-7,

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-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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