2-(4-chlorophenyl)-2,2-difluoroacetonitrile

• ChemBase ID: 258625
• Molecular Formular: C8H4ClF2N
• Molecular Mass: 187.5738664
• Monoisotopic Mass: 187.00003325
• SMILES: C(C#N)(c1ccc(cc1)Cl)(F)F
• Canonical SMILES: N#CC(c1ccc(cc1)Cl)(F)F
• InChI: InChI=1S/C8H4ClF2N/c9-7-3-1-6(2-4-7)8(10,11)5-12/h1-4H
• InChIKey: AHAMRCBTHOZEAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-2,2-difluoroacetonitrile
• IUPAC Traditional name: 2-(4-chlorophenyl)-2,2-difluoroacetonitrile
• Synonyms: 2-(4-chlorophenyl)-2,2-difluoroacetonitrile

Database IDs

• MDL Number: MFCD11857846
• PubChem SID: 164314535
• PubChem CID: 23568092

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.040996
• LogD (pH = 7.4): 3.040996
• Log P: 3.040996
• Molar Refractivity: 41.2685 cm^3
• Polarizability: 15.3107605 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.123

Product Information

• Purity: 95%