AG00CMOD

327056-72-4 | Methyl 3-chloro-5-cyanobenzoate

AG00CMOD

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CAS Number	327056-72-4
Catalog Number	AG00CMOD(AGN-PC-03I29B)
Chemical Name	Methyl 3-chloro-5-cyanobenzoate
IUPAC Name	methyl 3-chloro-5-cyanobenzoate
InChI	InChI=1S/C9H6ClNO2/c1-13-9(12)7-2-6(5-11)3-8(10)4-7/h2-4H,1H3
InChI Key	JCOFSHLLQXPNDX-UHFFFAOYSA-N
MDL Number	MFCD11976045
Molecular Formula	C9H6ClNO2
Molecular Weight	195.6024
SMILES	O=C(OC)C1=CC(C#N)=CC(Cl)=C1
Synonyms	METHYL 3-CHLORO-5-CYANOBENZOATE, 327056-72-4, AK145107, SCHEMBL3488915, JCOFSHLLQXPNDX-UHFFFAOYSA-N, MFCD11976045, ZINC95930394, AKOS022176993, CS-W022827, DS-7992, FCH1173493, KS-00000S28, AC-28529, SC-36080, AJ-136299, AX8283197, ST24047815, Benzoic acid, 3-chloro-5-cyano-, methyl ester,

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	2.5

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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