AG00IBGK

651058-97-8 | 1,3-Benzenedicarboxylic acid, 4-chloro-, 1-methyl ester

AG00IBGK

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CAS Number	651058-97-8
Catalog Number	AG00IBGK(AGN-PC-0JDGP6)
Chemical Name	1,3-Benzenedicarboxylic acid, 4-chloro-, 1-methyl ester
IUPAC Name	2-chloro-5-methoxycarbonylbenzoic acid
InChI	InChI=1S/C9H7ClO4/c1-14-9(13)5-2-3-7(10)6(4-5)8(11)12/h2-4H,1H3,(H,11,12)
InChI Key	YHXPAIMKXLFOOT-UHFFFAOYSA-N
MDL Number	MFCD22491082
Molecular Formula	C9H7ClO4
Molecular Weight	214.6025
SMILES	O=C(O)C1=CC(C(OC)=O)=CC=C1Cl
Synonyms	2-chloro-5-(methoxycarbonyl)benzoic acid, 651058-97-8, SCHEMBL1929461, KS-000001ED, MFCD22491082, ZINC90513321, 2-chloro-5-methoxycarbonylbenzoic acid, AKOS027322778, AK314219, DS-12002, FT-0716129, Z2130643424, 1,3-Benzenedicarboxylic acid, 4-chloro-, 1-methyl ester,

Complexity	241
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	214.003g/mol
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	214.601g/mol
Monoisotopic Mass	214.003g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	63.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2

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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