AG00356U

676602-31-6 | Methyl 3-cyano-4-fluorobenzoate

AG00356U

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CAS Number	676602-31-6
Catalog Number	AG00356U(AGN-PC-07HB64)
Chemical Name	Methyl 3-cyano-4-fluorobenzoate
IUPAC Name	methyl 3-cyano-4-fluorobenzoate
InChI	InChI=1S/C9H6FNO2/c1-13-9(12)6-2-3-8(10)7(4-6)5-11/h2-4H,1H3
InChI Key	UCOJKDQJOVWXRE-UHFFFAOYSA-N
MDL Number	MFCD06203915
Molecular Formula	C9H6FNO2
Molecular Weight	179.1478
SMILES	C(#N)C=1C=C(C(=O)OC)C=CC1F
Synonyms	Methyl 3-cyano-4-fluorobenzoate, 676602-31-6, methyl3-cyano-4-fluorobenzoate, 3-Cyano-4-fluorobenzoic acid methyl ester, methyl 3-cyano-4-fluoro-benzoate, Benzoic acid, 3-cyano-4-fluoro-, methyl ester, PubChem12203, KSC495K5F, SCHEMBL366584, CTK3J5552, KS-00000BRE, DTXSID80672229, UCOJKDQJOVWXRE-UHFFFAOYSA-N, ANW-50404, CL8551, FC1125, MFCD06203915, SBB089517, ZINC40448909, AKOS006295235, AN-4930, CM12619, FS-2843, LS10149, RP24041, RTR-022719, TRA0151889, 2-Fluoro-5-(methoxycarbonyl)benzonitrile, AC-23722, AK-26251, BR-26251, CJ-20223, SC-31878, SY022961, 3-cyano-4-fluoro-benzoic acid methyl ester, AB0026200, AJ-103104, DB-023092, ST2419550, TR-022719, A9060, AM20080897, FT-0081513, FT-0649401, W7809, S-2629, MFCD06203915 (97+%), 602M316, J-522168, C9H6FNO2,

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	1.6

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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