4-(difluoromethyl)benzonitrile

• ChemBase ID: 167454
• Molecular Formular: C8H5F2N
• Molecular Mass: 153.1288064
• Monoisotopic Mass: 153.03900561
• SMILES: c1c(ccc(c1)C(F)F)C#N
• Canonical SMILES: N#Cc1ccc(cc1)C(F)F
• InChI: InChI=1S/C8H5F2N/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4,8H
• InChIKey: UCOIWMARNIAWRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethyl)benzonitrile
• IUPAC Traditional name: 4-(difluoromethyl)benzonitrile
• Synonyms: α,α-Difluoro-p-tolunitrile; 4-(Difluoromethyl)benzonitrile

Database IDs

• CAS Number: 55805-10-2
• PubChem SID: 162261587
• PubChem CID: 15076546

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.21843
• LogD (pH = 7.4): 2.21843
• Log P: 2.21843
• Molar Refractivity: 36.8636 cm^3
• Polarizability: 13.468484 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate

DETAILS

Toronto Research Chemicals - D446050

4-(Difluoromethyl)benzonitrile can be used as a reagent in the preparation of furanone dipeptides.