2,6-bis(trifluoromethyl)benzonitrile

• ChemBase ID: 95191
• Molecular Formular: C9H3F6N
• Molecular Mass: 239.1172392
• Monoisotopic Mass: 239.01696842
• SMILES: FC(c1c(c(ccc1)C(F)(F)F)C#N)(F)F
• Canonical SMILES: N#Cc1c(cccc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H3F6N/c10-8(11,12)6-2-1-3-7(5(6)4-16)9(13,14)15/h1-3H
• InChIKey: ANWBHDYEEOSTSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 2,6-bis(trifluoromethyl)benzonitrile
• Synonyms: 1,3-Bis(trifluoromethyl)-2-cyanobenzene; 2,6-Bis(trifluoromethyl)benzonitrile 98%; 2,6-Di(trifluoromethyl)benzonitrile

Database IDs

• CAS Number: 25753-25-7
• MDL Number: MFCD00061226
• PubChem SID: 162081841
• PubChem CID: 2736119

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.585039
• LogD (pH = 7.4): 3.585039
• Log P: 3.585039
• Molar Refractivity: 43.727 cm^3
• Polarizability: 15.044278 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic