2-[4-chloro-2-(trifluoromethyl)phenyl]acetonitrile

• ChemBase ID: 70413
• Molecular Formular: C9H5ClF3N
• Molecular Mass: 219.5909096
• Monoisotopic Mass: 219.00626151
• SMILES: C(#N)Cc1c(cc(cc1)Cl)C(F)(F)F
• Canonical SMILES: N#CCc1ccc(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C9H5ClF3N/c10-7-2-1-6(3-4-14)8(5-7)9(11,12)13/h1-2,5H,3H2
• InChIKey: MLJVBFZNPNMMCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-chloro-2-(trifluoromethyl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[4-chloro-2-(trifluoromethyl)phenyl]acetonitrile
• Synonyms: 2-(4-Chloro-2-(trifluoromethyl)phenyl)acetonitrile

Database IDs

• CAS Number: 85386-80-7
• MDL Number: MFCD04115841
• PubChem SID: 162036132
• PubChem CID: 3702766

CALCULATED PROPERTIES

• Acid pKa: 12.846428
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1508362
• LogD (pH = 7.4): 3.1508346
• Log P: 3.1508362
• Molar Refractivity: 47.1234 cm^3
• Polarizability: 17.00631 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%