4,4,4-trifluorobutanenitrile

• ChemBase ID: 10373
• Molecular Formular: C4H4F3N
• Molecular Mass: 123.0764696
• Monoisotopic Mass: 123.02958379
• SMILES: FC(CCC#N)(F)F
• Canonical SMILES: N#CCCC(F)(F)F
• InChI: InChI=1S/C4H4F3N/c5-4(6,7)2-1-3-8/h1-2H2
• InChIKey: LDONGICLORXRIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluorobutanenitrile
• IUPAC Traditional name: 4,4,4-trifluorobutanenitrile
• Synonyms: 4,4,4-Trifluorobutyronitrile; 3,3,3-Trifluoroprop-1-yl cyanide; 4,4,4-Trifluorobutyronitrile; 4,4,4-Trifluorobutanenitrile 97%; 4,4,4-trifluorobutanenitrile

Database IDs

• CAS Number: 690-95-9
• MDL Number: MFCD02183570
• PubChem SID: 160973680
• PubChem CID: 543096

CALCULATED PROPERTIES

• Acid pKa: 19.128841
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1698692
• LogD (pH = 7.4): 1.1698692
• Log P: 1.1698692
• Molar Refractivity: 21.6342 cm^3
• Polarizability: 7.6554418 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 138-140°C; 139-140°C
• Density: 1.210
• Hydrophobicity(logP): 0.073

Safety Information

• Storage Warning: Highly Flammable/Toxic/Harmful/Irritant; TOXIC, FLAMMABLE
• TSCA Listed: false

Product Information

• Purity: 95%; 97%