ethyl (2Z)-3-(4-chlorophenyl)-2-cyanoprop-2-enoate

• ChemBase ID: 41707
• Molecular Formular: C12H10ClNO2
• Molecular Mass: 235.6663
• Monoisotopic Mass: 235.04000625
• SMILES: c1cc(ccc1Cl)/C=C(\C(=O)OCC)/C#N
• Canonical SMILES: CCOC(=O)/C(=C\c1ccc(cc1)Cl)/C#N
• InChI: InChI=1S/C12H10ClNO2/c1-2-16-12(15)10(8-14)7-9-3-5-11(13)6-4-9/h3-7H,2H2,1H3/b10-7-
• InChIKey: KLUDCHZOLVGLQF-YFHOEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-3-(4-chlorophenyl)-2-cyanoprop-2-enoate
• IUPAC Traditional name: ethyl (2Z)-3-(4-chlorophenyl)-2-cyanoprop-2-enoate
• Synonyms: Ethyl 3-(4-chlorophenyl)-2-cyanoacrylate

Database IDs

• CAS Number: 2169-68-8
• MDL Number: MFCD00454124
• PubChem SID: 162046470
• PubChem CID: 1719061

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.288025
• LogD (pH = 7.4): 3.288025
• Log P: 3.288025
• Molar Refractivity: 62.436 cm^3
• Polarizability: 23.694973 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90 °C; 88-90°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%