2-[3-chloro-5-(trifluoromethyl)phenyl]acetonitrile

• ChemBase ID: 70262
• Molecular Formular: C9H5ClF3N
• Molecular Mass: 219.5909096
• Monoisotopic Mass: 219.00626151
• SMILES: C(#N)Cc1cc(cc(c1)C(F)(F)F)Cl
• Canonical SMILES: N#CCc1cc(Cl)cc(c1)C(F)(F)F
• InChI: InChI=1S/C9H5ClF3N/c10-8-4-6(1-2-14)3-7(5-8)9(11,12)13/h3-5H,1H2
• InChIKey: OGYGRYBLLSUSDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-chloro-5-(trifluoromethyl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[3-chloro-5-(trifluoromethyl)phenyl]acetonitrile
• Synonyms: 2-(3-Chloro-5-(trifluoromethyl)phenyl)acetonitrile; 3-chloro-5-(trifluoromethyl)benzyl cyanide

Database IDs

• CAS Number: 886496-95-3
• MDL Number: MFCD04115850
• PubChem SID: 162035985
• PubChem CID: 3722738

CALCULATED PROPERTIES

• Acid pKa: 13.163919
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1508362
• LogD (pH = 7.4): 3.1508353
• Log P: 3.1508362
• Molar Refractivity: 47.1234 cm^3
• Polarizability: 17.00681 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%; 95+%