2-[2,4-bis(trifluoromethyl)phenyl]acetonitrile

• ChemBase ID: 9517
• Molecular Formular: C10H5F6N
• Molecular Mass: 253.1438192
• Monoisotopic Mass: 253.03261849
• SMILES: c1c(cc(c(c1)CC#N)C(F)(F)F)C(F)(F)F
• Canonical SMILES: N#CCc1ccc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H5F6N/c11-9(12,13)7-2-1-6(3-4-17)8(5-7)10(14,15)16/h1-2,5H,3H2
• InChIKey: BJEJFFSIEUOCNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,4-bis(trifluoromethyl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[2,4-bis(trifluoromethyl)phenyl]acetonitrile
• Synonyms: 2,4-Bis(trifluoromethyl)phenylacetonitrile; 2,4-Bis(trifluoromethyl)phenylacetonitrile 98%

Database IDs

• CAS Number: 201789-28-8
• MDL Number: MFCD00042490
• PubChem SID: 160972824
• PubChem CID: 2736175

CALCULATED PROPERTIES

• Acid pKa: 12.878638
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.42464
• LogD (pH = 7.4): 3.4246385
• Log P: 3.42464
• Molar Refractivity: 48.2923 cm^3
• Polarizability: 16.654655 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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