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

• ChemBase ID: 44791
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: C(=C\c1ccc(cc1)OC)(/C(=O)OC)\C#N
• Canonical SMILES: COc1ccc(cc1)/C=C(/C(=O)OC)\C#N
• InChI: InChI=1S/C12H11NO3/c1-15-11-5-3-9(4-6-11)7-10(8-13)12(14)16-2/h3-7H,1-2H3/b10-7+
• InChIKey: MCFCPVVFVXSZSK-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14479-58-4
• MDL Number: MFCD00630908
• PubChem SID: 162049554
• PubChem CID: 678476

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.169501
• LogD (pH = 7.4): 2.169501
• Log P: 2.169501
• Molar Refractivity: 59.3458 cm^3
• Polarizability: 22.497772 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 1.707

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%