4-chloro-3,5-bis(trifluoromethyl)benzonitrile

• ChemBase ID: 94721
• Molecular Formular: C9H2ClF6N
• Molecular Mass: 273.5622992
• Monoisotopic Mass: 272.97799607
• SMILES: Clc1c(cc(cc1C(F)(F)F)C#N)C(F)(F)F
• Canonical SMILES: N#Cc1cc(c(c(c1)C(F)(F)F)Cl)C(F)(F)F
• InChI: InChI=1S/C9H2ClF6N/c10-7-5(8(11,12)13)1-4(3-17)2-6(7)9(14,15)16/h1-2H
• InChIKey: TUWQECDDVRORJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3,5-bis(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 4-chloro-3,5-bis(trifluoromethyl)benzonitrile
• Synonyms: 3,5-Bis(trifluoromethyl)-4-chlorobenzonitrile 93%

Database IDs

• CAS Number: 62584-30-9
• MDL Number: MFCD03412181
• PubChem SID: 162081375
• PubChem CID: 22625193

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1890836
• LogD (pH = 7.4): 4.1890836
• Log P: 4.1890836
• Molar Refractivity: 48.5318 cm^3
• Polarizability: 17.086597 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant