methyl (2Z)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enoate

• ChemBase ID: 816254
• Molecular Formular: C11H7Cl2NO2
• Molecular Mass: 256.08478
• Monoisotopic Mass: 254.98538383
• SMILES: C(=O)(OC)/C(=C\c1c(cc(cc1)Cl)Cl)/C#N
• Canonical SMILES: N#C/C(=C/c1ccc(cc1Cl)Cl)/C(=O)OC
• InChI: InChI=1S/C11H7Cl2NO2/c1-16-11(15)8(6-14)4-7-2-3-9(12)5-10(7)13/h2-5H,1H3/b8-4-
• InChIKey: CZSNOTKMRQXBIQ-YWEYNIOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2Z)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enoate
• IUPAC Traditional name: methyl (2Z)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enoate
• Synonyms: METHYL (2Z)-2-CYANO-3-(2,4-DICHLOROPHENYL)ACRYLATE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5352616
• LogD (pH = 7.4): 3.5352616
• Log P: 3.5352616
• Molar Refractivity: 62.4922 cm^3
• Polarizability: 23.796595 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%