AG00211N

175596-01-7 | Benzoic acid, 4-cyano-2-fluoro-, methyl ester

AG00211N

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CAS Number	175596-01-7
Catalog Number	AG00211N(AGN-PC-00OPAS)
Chemical Name	Benzoic acid, 4-cyano-2-fluoro-, methyl ester
IUPAC Name	methyl 4-cyano-2-fluorobenzoate
InChI	InChI=1S/C9H6FNO2/c1-13-9(12)7-3-2-6(5-11)4-8(7)10/h2-4H,1H3
InChI Key	BTSFXVSAECXZNJ-UHFFFAOYSA-N
MDL Number	MFCD04335187
Molecular Formula	C9H6FNO2
Molecular Weight	179.1478
SMILES	O=C(OC)C1=CC=C(C#N)C=C1F
Synonyms	Methyl 4-cyano-2-fluorobenzoate, 175596-01-7, 4-Cyano-2-fluoro-benzoic acid methyl ester, Benzoic acid, 4-cyano-2-fluoro-, methyl ester, 4-cyano-2-fluorobenzoic acid methyl ester, KSC495E5D, SCHEMBL409948, methyl-4-cyano-2-fluorobenzoate, CTK3J5251, KS-00000HRZ, DTXSID50570925, BTSFXVSAECXZNJ-UHFFFAOYSA-N, methyl 4-cyano-2-fluoro-benzoate, ZINC8101710, 9198AA, CL8567, FC1129, MFCD04335187, AKOS006294420, AM84016, CM12620, MS-9825, AJ-57338, AK116997, CJ-13178, SC-61827, AB0058482, DB-011605, RT-002425, CS-0043682, FT-0702431, ST24047915, X-1206, BENZOIC ACID,4-CYANO-2-FLUORO-,METHYL ESTER, I01-6172, C9H6FNO2, methyl4-cyano-2-fluorobenzoate,

Complexity	245
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	179.038g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	179.15g/mol
Monoisotopic Mass	179.038g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	50.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.5

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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