AG00I7EC

37542-28-2 | Benzeneacetic acid, 4-​chloro-​α-​oxo-​, methyl ester

AG00I7EC

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CAS Number	37542-28-2
Catalog Number	AG00I7EC(AGN-PC-0RE750)
Chemical Name	Benzeneacetic acid, 4-​chloro-​α-​oxo-​, methyl ester
IUPAC Name	methyl 2-(4-chlorophenyl)-2-oxoacetate
InChI	InChI=1S/C9H7ClO3/c1-13-9(12)8(11)6-2-4-7(10)5-3-6/h2-5H,1H3
InChI Key	XPBYSJXJFOJSBR-UHFFFAOYSA-N
MDL Number	MFCD00157150
Molecular Formula	C9H7ClO3
Molecular Weight	198.6031
SMILES	C(=O)(C(=O)OC)c1ccc(cc1)Cl
Synonyms	methyl 2-(4-chlorophenyl)-2-oxoacetate, 37542-28-2, AC1N85HO, Methyl 4-chlorobenzoylformate, SCHEMBL2706993, CTK6I6916, XPBYSJXJFOJSBR-UHFFFAOYSA-N, ZINC3080827, methyl (4-chlorophenyl)-2-oxoacetate, methyl p-chlorophenyl-alpha-oxoacetate, AKOS006274160, NE24133, 4-chlorophenylglyoxylic acid methyl ester, DA-06336, FT-0721014, 2-(4-Chlorophenyl)glyoxylic acid methyl ester, Benzeneacetic acid, 4-chloro-a-oxo-, methyl ester, CID4313443, Methyl 2-(4-chlorophenyl)-2-oxo-acetate,

Complexity	207
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	198.008g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	198.602g/mol
Monoisotopic Mass	198.008g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	43.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	\N
Hazard statements	H302-H315-H319
Packing Group	\N
Precautionary statements	P261-P302+P352-P305+P351+P338
UN Code	\N

Certificate of Analysis

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