3,3,3-trifluoropropanenitrile

• ChemBase ID: 97445
• Molecular Formular: C3H2F3N
• Molecular Mass: 109.0498896
• Monoisotopic Mass: 109.01393373
• SMILES: FC(F)(F)CC#N
• Canonical SMILES: N#CCC(F)(F)F
• InChI: InChI=1S/C3H2F3N/c4-3(5,6)1-2-7/h1H2
• InChIKey: WDGHUZCUXKJUJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoropropanenitrile
• IUPAC Traditional name: 3,3,3-trifluoropropanenitrile
• Synonyms: 3,3,3-Trifluoropropionitrile; 2,2,2-Trifluoroethyl cyanide; 3,3,3-Trifluoropropanenitrile; 3,3,3-TRIFLUOROPROPIONITRILE

Database IDs

• CAS Number: 20530-38-5
• MDL Number: MFCD07784277
• PubChem SID: 162084052
• PubChem CID: 12702817

CALCULATED PROPERTIES

• Acid pKa: 18.532824
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.8995661
• LogD (pH = 7.4): 0.8995661
• Log P: 0.8995661
• Molar Refractivity: 17.1824 cm^3
• Polarizability: 5.961761 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 92°C
• Density: 1.279
• Refractive Index: 1.3045
• Hydrophobicity(logP): 0.894

Safety Information

• Storage Warning: Toxic/Highly Flammable/Harmful/Irritant

Product Information

• Purity: 95%; 98%