ethyl (2E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

• ChemBase ID: 40774
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: c1c(ccc(c1)/C=C(/C(=O)OCC)\C#N)OC
• Canonical SMILES: CCOC(=O)/C(=C/c1ccc(cc1)OC)/C#N
• InChI: InChI=1S/C13H13NO3/c1-3-17-13(15)11(9-14)8-10-4-6-12(16-2)7-5-10/h4-8H,3H2,1-2H3/b11-8+
• InChIKey: KJKGDEVERRGVFA-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate; ethyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
• IUPAC Traditional name: ethyl (2E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate; ethyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
• Synonyms: Ethyl 2-cyano-3-(4-methoxyphenyl)acrylate

Database IDs

• CAS Number: 2017-87-0
• MDL Number: MFCD00026849
• PubChem SID: 162045537
• PubChem CID: 637527

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.526309
• LogD (pH = 7.4): 2.526309
• Log P: 2.526309
• Molar Refractivity: 64.0944 cm^3
• Polarizability: 24.334986 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87 °C; 85-87°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%