2-(3,4-dichlorophenyl)-2,2-difluoroacetonitrile

• ChemBase ID: 247724
• Molecular Formular: C8H3Cl2F2N
• Molecular Mass: 222.0189264
• Monoisotopic Mass: 220.9610609
• SMILES: C(c1cc(c(cc1)Cl)Cl)(C#N)(F)F
• Canonical SMILES: N#CC(c1ccc(c(c1)Cl)Cl)(F)F
• InChI: InChI=1S/C8H3Cl2F2N/c9-6-2-1-5(3-7(6)10)8(11,12)4-13/h1-3H
• InChIKey: RDWQDPNRXQBAEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)-2,2-difluoroacetonitrile
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)-2,2-difluoroacetonitrile
• Synonyms: 2-(3,4-dichlorophenyl)-2,2-difluoroacetonitrile

Database IDs

• PubChem SID: 164303634
• PubChem CID: 71758288

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6450408
• LogD (pH = 7.4): 3.6450408
• Log P: 3.6450408
• Molar Refractivity: 46.0733 cm^3
• Polarizability: 17.32921 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.716

Product Information

• Purity: 95%