3-chloro-3-(4-methoxyphenyl)prop-2-enenitrile

• ChemBase ID: 81638
• Molecular Formular: C10H8ClNO
• Molecular Mass: 193.62962
• Monoisotopic Mass: 193.02944156
• SMILES: N#C/C=C(/c1ccc(cc1)OC)\Cl
• Canonical SMILES: COc1ccc(cc1)/C(=C/C#N)/Cl
• InChI: InChI=1S/C10H8ClNO/c1-13-9-4-2-8(3-5-9)10(11)6-7-12/h2-6H,1H3
• InChIKey: PRZFNAAMKVRGRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00277424
• PubChem SID: 162068757
• PubChem CID: 736610

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3570936
• LogD (pH = 7.4): 2.3570936
• Log P: 2.3570936
• Molar Refractivity: 53.2186 cm^3
• Polarizability: 19.86975 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.231

Product Information

• Purity: 95%