2-(trifluoromethyl)benzene-1,4-dicarbonitrile

• ChemBase ID: 94878
• Molecular Formular: C9H3F3N2
• Molecular Mass: 196.1287296
• Monoisotopic Mass: 196.02483277
• SMILES: N#Cc1c(cc(cc1)C#N)C(F)(F)F
• Canonical SMILES: N#Cc1ccc(c(c1)C(F)(F)F)C#N
• InChI: InChI=1S/C9H3F3N2/c10-9(11,12)8-3-6(4-13)1-2-7(8)5-14/h1-3H
• InChIKey: DUUMYHFOWOROMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)benzene-1,4-dicarbonitrile
• IUPAC Traditional name: 2-(trifluoromethyl)benzene-1,4-dicarbonitrile
• Synonyms: 4-Cyano-3-(trifluoromethyl)benzonitrile; 2,5-Dicyanobenzotrifluoride

Database IDs

• CAS Number: 1483-44-9
• MDL Number: MFCD04972802
• PubChem SID: 162081532
• PubChem CID: 12010812

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5632868
• LogD (pH = 7.4): 2.5632868
• Log P: 2.5632868
• Molar Refractivity: 43.4749 cm^3
• Polarizability: 15.226454 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic