3-(2-chloro-3,4-dimethoxyphenyl)prop-2-enenitrile

• ChemBase ID: 79340
• Molecular Formular: C11H10ClNO2
• Molecular Mass: 223.6556
• Monoisotopic Mass: 223.04000625
• SMILES: N#C/C=C/c1c(c(c(cc1)OC)OC)Cl
• Canonical SMILES: N#C/C=C/c1ccc(c(c1Cl)OC)OC
• InChI: InChI=1S/C11H10ClNO2/c1-14-9-6-5-8(4-3-7-13)10(12)11(9)15-2/h3-6H,1-2H3
• InChIKey: GQKIWSMNRGSSSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-3,4-dimethoxyphenyl)prop-2-enenitrile; (2E)-3-(2-chloro-3,4-dimethoxyphenyl)prop-2-enenitrile
• IUPAC Traditional name: 3-(2-chloro-3,4-dimethoxyphenyl)prop-2-enenitrile; (2E)-3-(2-chloro-3,4-dimethoxyphenyl)prop-2-enenitrile
• Synonyms: 3-(2-chloro-3,4-dimethoxyphenyl)acrylonitrile

Database IDs

• CAS Number: 175136-03-5
• MDL Number: MFCD00084948
• PubChem SID: 162044103
• PubChem CID: 5708530

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.649404
• LogD (pH = 7.4): 2.649404
• Log P: 2.649404
• Molar Refractivity: 59.7704 cm^3
• Polarizability: 22.474998 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%