ethyl (2Z)-3-[(2-chlorophenyl)amino]-2-cyanoprop-2-enoate

• ChemBase ID: 258090
• Molecular Formular: C12H11ClN2O2
• Molecular Mass: 250.68094
• Monoisotopic Mass: 250.05090528
• SMILES: C(=C\Nc1c(Cl)cccc1)(\C(=O)OCC)/C#N
• Canonical SMILES: CCOC(=O)/C(=C\Nc1ccccc1Cl)/C#N
• InChI: InChI=1S/C12H11ClN2O2/c1-2-17-12(16)9(7-14)8-15-11-6-4-3-5-10(11)13/h3-6,8,15H,2H2,1H3/b9-8-
• InChIKey: SWCQAAUPCCUXBT-HJWRWDBZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-3-[(2-chlorophenyl)amino]-2-cyanoprop-2-enoate
• IUPAC Traditional name: ethyl (2Z)-3-[(2-chlorophenyl)amino]-2-cyanoprop-2-enoate
• Synonyms: ethyl (2Z)-3-[(2-chlorophenyl)amino]-2-cyanoacrylate

Database IDs

• MDL Number: MFCD00695447
• PubChem SID: 164314000
• PubChem CID: 5385471

CALCULATED PROPERTIES

• Acid pKa: 10.752741
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.528773
• LogD (pH = 7.4): 2.5285923
• Log P: 2.5287755
• Molar Refractivity: 66.6357 cm^3
• Polarizability: 24.786818 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 3.692

Product Information

• Purity: 95%