ethyl (2E)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enoate

• ChemBase ID: 42581
• Molecular Formular: C12H9Cl2NO2
• Molecular Mass: 270.11136
• Monoisotopic Mass: 269.00103389
• SMILES: c1c(ccc(c1Cl)/C=C(/C(=O)OCC)\C#N)Cl
• Canonical SMILES: CCOC(=O)/C(=C/c1ccc(cc1Cl)Cl)/C#N
• InChI: InChI=1S/C12H9Cl2NO2/c1-2-17-12(16)9(7-15)5-8-3-4-10(13)6-11(8)14/h3-6H,2H2,1H3/b9-5+
• InChIKey: HDHAZBAICIKTCX-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 7324-89-2
• MDL Number: MFCD00178324
• PubChem SID: 162047344
• PubChem CID: 768575

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8920696
• LogD (pH = 7.4): 3.8920696
• Log P: 3.8920696
• Molar Refractivity: 67.2408 cm^3
• Polarizability: 25.622742 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84 °C; 82-84°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%