(2Z)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid

• ChemBase ID: 232364
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: C(=C\c1ccc(cc1)OCC)(\C(=O)O)/C#N
• Canonical SMILES: CCOc1ccc(cc1)/C=C(\C(=O)O)/C#N
• InChI: InChI=1S/C12H11NO3/c1-2-16-11-5-3-9(4-6-11)7-10(8-13)12(14)15/h3-7H,2H2,1H3,(H,14,15)/b10-7-
• InChIKey: MYBMSWJVQCPVJH-YFHOEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2Z)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
• Synonyms: 2-Cyano-3-(4-ethoxy-phenyl)-acrylic acid

Database IDs

• MDL Number: MFCD01204725
• PubChem SID: 164288274
• PubChem CID: 2459103

CALCULATED PROPERTIES

• Acid pKa: 1.7261574
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1866503
• LogD (pH = 7.4): -1.3792834
• Log P: 2.1470816
• Molar Refractivity: 59.3253 cm^3
• Polarizability: 22.249538 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 2.01

Product Information

• Purity: 95%