methyl (2Z)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate

• ChemBase ID: 816269
• Molecular Formular: C11H8ClNO2
• Molecular Mass: 221.63972
• Monoisotopic Mass: 221.02435618
• SMILES: C(=O)(OC)/C(=C\c1c(cccc1)Cl)/C#N
• Canonical SMILES: N#C/C(=C/c1ccccc1Cl)/C(=O)OC
• InChI: InChI=1S/C11H8ClNO2/c1-15-11(14)9(7-13)6-8-4-2-3-5-10(8)12/h2-6H,1H3/b9-6-
• InChIKey: MBUUIEJTXSMODJ-TWGQIWQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2Z)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate
• IUPAC Traditional name: methyl (2Z)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate
• Synonyms: METHYL (2Z)-3-(2-CHLOROPHENYL)-2-CYANOACRYLATE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.931217
• LogD (pH = 7.4): 2.931217
• Log P: 2.931217
• Molar Refractivity: 57.6874 cm^3
• Polarizability: 21.868662 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%