AG002MXC

23340-69-4 | 1,3-Benzenedicarboxylic acid, 5-cyano-, 1,3-dimethyl ester

AG002MXC

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CAS Number	23340-69-4
Catalog Number	AG002MXC(AGN-PC-09RUW4)
Chemical Name	1,3-Benzenedicarboxylic acid, 5-cyano-, 1,3-dimethyl ester
IUPAC Name	dimethyl 5-cyanobenzene-1,3-dicarboxylate
InChI	InChI=1S/C11H9NO4/c1-15-10(13)8-3-7(6-12)4-9(5-8)11(14)16-2/h3-5H,1-2H3
InChI Key	VCBJSDVXWATFEQ-UHFFFAOYSA-N
MDL Number	MFCD10567209
Molecular Formula	C11H9NO4
Molecular Weight	219.1935
SMILES	O=C(OC)C1=CC(C#N)=CC(C(OC)=O)=C1
Synonyms	Dimethyl 5-Cyanoisophthalate, 23340-69-4, dimethyl 5-cyanobenzene-1,3-dioate, Dimethyl5-Cyanoisophthalate, dimethyl-5-cyanoisophthalate, SCHEMBL4747234, DTXSID50480499, VCBJSDVXWATFEQ-UHFFFAOYSA-N, KS-00000BK0, 6607AJ, MFCD10567209, ZINC38888164, AKOS022183209, TRA0056033, ACM23340694, AC-23523, AJ-97099, AS-32062, CJ-19600, SC-43160, SY013333, dimethyl 5-cyanobenzene-1,3-dicarboxylate, AB0058224, AX8268618, TC-308115, FT-0730385, W-2490, MFCD10567209 (97+%), 1,3-Benzenedicarboxylic acid, 5-cyano-, 1,3-dimethyl ester, 5-Cyano-dimethylisophthalate, C11H9NO4, 5434-21-9,

Complexity	306
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	219.053g/mol
Formal Charge	0
Heavy Atom Count	16
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	219.196g/mol
Monoisotopic Mass	219.053g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	76.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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