3-chloro-3-[3-(difluoromethoxy)phenyl]prop-2-enenitrile

• ChemBase ID: 271056
• Molecular Formular: C10H6ClF2NO
• Molecular Mass: 229.6105464
• Monoisotopic Mass: 229.01059794
• SMILES: N#C/C=C(/c1cc(OC(F)F)ccc1)\Cl
• Canonical SMILES: N#C/C=C(/c1cccc(c1)OC(F)F)\Cl
• InChI: InChI=1S/C10H6ClF2NO/c11-9(4-5-14)7-2-1-3-8(6-7)15-10(12)13/h1-4,6,10H
• InChIKey: IRDROZQKDACOBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-3-[3-(difluoromethoxy)phenyl]prop-2-enenitrile
• IUPAC Traditional name: 3-chloro-3-[3-(difluoromethoxy)phenyl]prop-2-enenitrile
• Synonyms: 3-chloro-3-[3-(difluoromethoxy)phenyl]prop-2-enenitrile

Database IDs

• MDL Number: MFCD11104854
• PubChem SID: 164326966
• PubChem CID: 43155403

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2838519
• LogD (pH = 7.4): 3.2838519
• Log P: 3.2838519
• Molar Refractivity: 53.2275 cm^3
• Polarizability: 19.46402 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Hydrophobicity(logP): 2.677

Product Information

• Purity: 95%