ethyl (2E)-3-[(4-chlorophenyl)amino]but-2-enoate

• ChemBase ID: 251276
• Molecular Formular: C12H14ClNO2
• Molecular Mass: 239.69806
• Monoisotopic Mass: 239.07130637
• SMILES: C(=C(\Nc1ccc(Cl)cc1)/C)/C(=O)OCC
• Canonical SMILES: CCOC(=O)/C=C(/Nc1ccc(cc1)Cl)\C
• InChI: InChI=1S/C12H14ClNO2/c1-3-16-12(15)8-9(2)14-11-6-4-10(13)5-7-11/h4-8,14H,3H2,1-2H3/b9-8+
• InChIKey: XZLWEBJIBFUTCP-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-3-[(4-chlorophenyl)amino]but-2-enoate
• IUPAC Traditional name: ethyl (2E)-3-[(4-chlorophenyl)amino]but-2-enoate
• Synonyms: ethyl (2E)-3-[(4-chlorophenyl)amino]but-2-enoate

Database IDs

• MDL Number: MFCD00018586
• PubChem SID: 164307186
• PubChem CID: 5712337

CALCULATED PROPERTIES

• Acid pKa: 15.436033
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.789256
• LogD (pH = 7.4): 2.789256
• Log P: 2.789256
• Molar Refractivity: 67.4012 cm^3
• Polarizability: 24.899298 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Hydrophobicity(logP): 4.598

Product Information

• Purity: 95%