2,3,3,3-tetrafluoropropanenitrile

• ChemBase ID: 8069
• Molecular Formular: C3HF4N
• Molecular Mass: 127.0403528
• Monoisotopic Mass: 127.00451192
• SMILES: C(#N)C(F)C(F)(F)F
• Canonical SMILES: FC(C(F)(F)F)C#N
• InChI: InChI=1S/C3HF4N/c4-2(1-8)3(5,6)7/h2H
• InChIKey: CFPAMJZAMYOJER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3,3-tetrafluoropropanenitrile
• IUPAC Traditional name: 2,3,3,3-tetrafluoropropanenitrile
• Synonyms: 2,3,3,3-Tetrafluoropropionitrile 97%; 2,3,3,3-Tetrafluoropropionitrile

Database IDs

• CAS Number: 431-32-3
• MDL Number: MFCD00069113
• PubChem SID: 160971376
• PubChem CID: 2776741

CALCULATED PROPERTIES

• Acid pKa: 19.515472
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0754994
• LogD (pH = 7.4): 1.0754994
• Log P: 1.0754994
• Molar Refractivity: 16.8285 cm^3
• Polarizability: 6.0772796 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 40-42°C
• Density: 1.362; 1.3620
• Refractive Index: 1.27

Safety Information

• Storage Warning: IRRITANT-HARMFUL; Toxic
• TSCA Listed: false

Product Information

• Purity: 97%