AG0072VO

439117-38-1 | Methyl 5-chloro-2-cyanobenzoate

AG0072VO

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CAS Number	439117-38-1
Catalog Number	AG0072VO(AGN-PC-0NHMYU)
Chemical Name	Methyl 5-chloro-2-cyanobenzoate
IUPAC Name	methyl 5-chloro-2-cyanobenzoate
InChI	InChI=1S/C9H6ClNO2/c1-13-9(12)8-4-7(10)3-2-6(8)5-11/h2-4H,1H3
InChI Key	RGFRWPAIDRIKSH-UHFFFAOYSA-N
MDL Number	MFCD08234733
Molecular Formula	C9H6ClNO2
Molecular Weight	195.6024
SMILES	O=C(OC)C1=CC(Cl)=CC=C1C#N
Synonyms	METHYL 5-CHLORO-2-CYANOBENZOATE, 439117-38-1, AK-47029, Benzoic acid, 5-chloro-2-cyano-, methyl ester, SCHEMBL1308471, CTK4I7864, DTXSID80476542, RGFRWPAIDRIKSH-UHFFFAOYSA-N, ACT01113, KS-00000GM6, ANW-54126, FCH858751, MFCD08234733, ZINC64033397, AKOS006285498, CM12560, FS-3340, MB05674, ACM439117381, BR-47029, CJ-20961, DA-19674, SC-25528, 5-Chloro-2-cyano-benzoic acid methyl ester, AB0024939, AJ-114577, AX8139142, TC-142871, 4CH-007489, FT-0687151, ST24031137, W6305, EN300-207639, S-5035, BENZOIC ACID,5-CHLORO-2-CYANO-,METHYL ESTER, Z1741978030, C9H6ClNO2, METHYL5-CHLORO-2-CYANOBENZOATE,

Complexity	245
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	195.009g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	195.602g/mol
Monoisotopic Mass	195.009g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	50.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.1

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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