3-(difluoromethyl)benzonitrile

• ChemBase ID: 65482
• Molecular Formular: C8H5F2N
• Molecular Mass: 153.1288064
• Monoisotopic Mass: 153.03900561
• SMILES: C(#N)c1cc(ccc1)C(F)F
• Canonical SMILES: N#Cc1cccc(c1)C(F)F
• InChI: InChI=1S/C8H5F2N/c9-8(10)7-3-1-2-6(4-7)5-11/h1-4,8H
• InChIKey: IIIPGVXKHUPPJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethyl)benzonitrile
• IUPAC Traditional name: 3-(difluoromethyl)benzonitrile
• Synonyms: 3-(Difluoromethyl)benzonitrile; 3-Cyano-alpha,alpha-difluorotoluene; 3-Cyanobenzal fluoride

Database IDs

• CAS Number: 55805-13-5
• MDL Number: MFCD19053256
• PubChem SID: 162031221
• PubChem CID: 22268860

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: 13.468587 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%

DETAILS

Apollo Scientific Ltd - PC49196

Packaged in Nalgene bottles