AG000X4H

127510-96-7 | Benzoic acid, 2-cyano-4-fluoro-, methyl ester

AG000X4H

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CAS Number	127510-96-7
Catalog Number	AG000X4H(AGN-PC-0MWV07)
Chemical Name	Benzoic acid, 2-cyano-4-fluoro-, methyl ester
IUPAC Name	methyl 2-cyano-4-fluorobenzoate
InChI	InChI=1S/C9H6FNO2/c1-13-9(12)8-3-2-7(10)4-6(8)5-11/h2-4H,1H3
InChI Key	BCYCPVRVZPDHEC-UHFFFAOYSA-N
MDL Number	MFCD11975805
Molecular Formula	C9H6FNO2
Molecular Weight	179.1478
SMILES	C(=O)(OC)c1c(C#N)cc(cc1)F
Synonyms	METHYL 2-CYANO-4-FLUOROBENZOATE, 127510-96-7, Benzoic acid, 2-cyano-4-fluoro-, methyl ester, AK118954, KSC496A5J, SCHEMBL162217, CTK3J6054, DTXSID90433727, BCYCPVRVZPDHEC-UHFFFAOYSA-N, KS-00000Z2F, 5348AA, CL8535, MFCD11975805, QC-927, ZINC34060862, AKOS016000378, FCH1161165, GS-5953, AJ-86708, CJ-18154, SC-29468, 2-Cyano-4-fluoro-benzoic acid methyl ester, AB0058470, AX8244370, RT-002845, FT-0737532, ST24047704, X-1210, C9H6FNO2, Methyl 2-cyano-4-fluoro-benzoate, CID9989818,

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
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number