AG0077R5

36848-69-8 | Ethyl 2-cyano-2-(3,4-dimethoxyphenyl)acetate

AG0077R5

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CAS Number	36848-69-8
Catalog Number	AG0077R5(AGN-PC-0RCXGG)
Chemical Name	Ethyl 2-cyano-2-(3,4-dimethoxyphenyl)acetate
IUPAC Name	ethyl 2-cyano-2-(3,4-dimethoxyphenyl)acetate
InChI	InChI=1S/C13H15NO4/c1-4-18-13(15)10(8-14)9-5-6-11(16-2)12(7-9)17-3/h5-7,10H,4H2,1-3H3
InChI Key	YHESBDUINPOZFB-UHFFFAOYSA-N
MDL Number	MFCD03412574
Molecular Formula	C13H15NO4
Molecular Weight	249.2625
SMILES	CCOC(=O)C(C#N)C1=CC(OC)=C(OC)C=C1
Synonyms	Ethyl 2-cyano-2-(3,4-dimethoxyphenyl)acetate, 36848-69-8, Ethyl cyano(3,4-dimethoxyphenyl)acetate, cyano-(3,4-dimethoxy-phenyl)-acetic acid ethyl ester, SCHEMBL5744359, CTK8C2105, DTXSID00510533, YHESBDUINPOZFB-UHFFFAOYSA-N, CS-D0092, 4684AB, ANW-67811, CC0244, ethyl 3,4-dimethoxyphenylcyanoacetate, MFCD03412574, AKOS012174048, AM81177, IMED1033184491, AK-82134, AS-42081, AB0081703, AX8236836, TC-156556, Cyano(3,4-dimethoxyphenyl)acetic acid ethyl ester, alpha-Cyano-3,4-dimethoxybenzeneacetic acid ethyl ester, Benzeneacetic acid, alpha-cyano-3,4-dimethoxy-, ethyl ester, BENZENEACETIC ACID, ?-CYANO-3,4-DIMETHOXY-, ETHYL ESTER, Benzeneacetic acid,, C13H15NO4, Ethyl2-cyano-2-(3,4-dimethoxyphenyl)acetate,

Complexity	322
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	249.1g/mol
Formal Charge	0
Heavy Atom Count	18
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	249.266g/mol
Monoisotopic Mass	249.1g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	68.6A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0
XLogP3	2

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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