Name: 2-Cyano-3-phenyl-acrylic acid methyl ester - ≥95% , CAS No.14533-86-9
Price: 56.9 USD
Availability: InStock

Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Class	Cinnamic acids and derivatives
Subclass	Cinnamic acid esters
Intermediate Tree Nodes	Not available
Direct Parent	Cinnamic acid esters
Alternative Parents	Fatty acid esters Benzene and substituted derivatives Methyl esters Enoate esters Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Cinnamic acid ester - Fatty acid ester - Monocyclic benzene moiety - Benzenoid - Fatty acyl - Methyl ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D Structure

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	187.190 g/mol
XLogP3	2.100
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	187.063 Da
Monoisotopic Mass	187.063 Da
Topological Polar Surface Area	50.100 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	279.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	1
Covalently-Bonded Unit Count	1

Solution Calculators

Determine the necessary mass, volume, or concentration for preparing a solution.

Determine the dilution needed to prepare a stock solution.

Reviews

Canonical Smiles	COC(=O)C(=CC1=CC=CC=C1)C#N
IUPAC Name	methyl (E)-2-cyano-3-phenylprop-2-enoate
InChIKey	XLNFLJOWTRDNCX-JXMROGBWSA-N
INCHI	1S/C11H9NO2/c1-14-11(13)10(8-12)7-9-5-3-2-4-6-9/h2-7H,1H3/b10-7+
Isomeric SMILES	COC(=O)/C(=C/C1=CC=CC=C1)/C#N
Molecular Weight	187.2
Reaxy-Rn	474295
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=474295&ln=

2-Cyano-3-phenyl-acrylic acid methyl ester - ≥95% , CAS No.14533-86-9

Specifications