2,3-difluoro-6-(trifluoromethyl)benzonitrile

• ChemBase ID: 94254
• Molecular Formular: C8H2F5N
• Molecular Mass: 207.100196
• Monoisotopic Mass: 207.01074017
• SMILES: FC(c1ccc(c(c1C#N)F)F)(F)F
• Canonical SMILES: N#Cc1c(F)c(F)ccc1C(F)(F)F
• InChI: InChI=1S/C8H2F5N/c9-6-2-1-5(8(11,12)13)4(3-14)7(6)10/h1-2H
• InChIKey: QODCSKFZMRDUMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluoro-6-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 2,3-difluoro-6-(trifluoromethyl)benzonitrile
• Synonyms: 2,3-Difluoro-6-(trifluoromethyl)benzonitrile

Database IDs

• CAS Number: 186517-05-5
• MDL Number: MFCD06658270
• PubChem SID: 162080909
• PubChem CID: 10104456

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9925942
• LogD (pH = 7.4): 2.9925942
• Log P: 2.9925942
• Molar Refractivity: 38.1861 cm^3
• Polarizability: 13.242837 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%