METHYL ALPHA-CYANOCINNAMATE - ≥95% , CAS No.3695-84-9

CAS: 3695-84-9 Cat. No.: M169958 Formula: C₁₁H₉NO₂ Molecular Weight: 187.2 EC Number: 684-378-8

GRADE & PURITY ≥95%

Synonyms

A6366 | AKOS003851807 | 2-Cyano-3-phenyl-2-propenoic acid, methyl ester | Methyl(E)-2-Cyano-3-phenylacrylate | Methyl 2-cyano-3-phenyl-2-propenoate | MFCD00025864 | NSC 163367 | Methyl-2-cyano-3-phenylacrylate | AI3-33251 | Benzal-cyanessigsaeure-methyl-e

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A6366 | AKOS003851807 | 2-Cyano-3-phenyl-2-propenoic acid, methyl ester | Methyl(E)-2-Cyano-3-phenylacrylate | Methyl 2-cyano-3-phenyl-2-propenoate | MFCD00025864 | NSC 163367 | Methyl-2-cyano-3-phenylacrylate | AI3-33251 | Benzal-cyanessigsaeure-methyl-e

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

Pubchem Sid

488191040

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=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamic acids and derivatives
      • Subclass Cinnamic acid esters

• 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

Data sources

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

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 Ų
• 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