3-[3-(trifluoromethyl)phenyl]propanenitrile

• ChemBase ID: 100464
• Molecular Formular: C10H8F3N
• Molecular Mass: 199.1724296
• Monoisotopic Mass: 199.06088392
• SMILES: N#CCCc1cc(ccc1)C(F)(F)F
• Canonical SMILES: N#CCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H8F3N/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14/h1,3,5,7H,2,4H2
• InChIKey: WQFANOZTLIFBLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(trifluoromethyl)phenyl]propanenitrile
• IUPAC Traditional name: 3-[3-(trifluoromethyl)phenyl]propanenitrile
• Synonyms: 3-[3-(Trifluoromethyl)phenyl]propanenitrile 97%; 3-(3-(TrifluoroMethyl)phenyl)propanenitrile

Database IDs

• CAS Number: 95096-06-3
• MDL Number: MFCD04973009
• PubChem SID: 162086396
• PubChem CID: 10465355

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9913602
• LogD (pH = 7.4): 2.9913602
• Log P: 2.9913602
• Molar Refractivity: 46.9196 cm^3
• Polarizability: 16.813358 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 98%