2-(trifluoromethyl)prop-2-enenitrile

• ChemBase ID: 15295
• Molecular Formular: C4H2F3N
• Molecular Mass: 121.0605896
• Monoisotopic Mass: 121.01393373
• SMILES: C(#N)C(=C)C(F)(F)F
• Canonical SMILES: N#CC(=C)C(F)(F)F
• InChI: InChI=1S/C4H2F3N/c1-3(2-8)4(5,6)7/h1H2
• InChIKey: XHOYJCHWYPGFNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)prop-2-enenitrile
• IUPAC Traditional name: 2-(trifluoromethyl)prop-2-enenitrile
• Synonyms: 2-Trifluoromethyl acrylonitrile; 2-(Trifluoromethyl)prop-2-enenitrile; 2-Cyano-3,3,3-trifluoropropene; 2-(Trifluoromethyl)acrylonitrile

Database IDs

• CAS Number: 381-84-0
• MDL Number: MFCD01673877
• PubChem SID: 160978602
• PubChem CID: 9789

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5175405
• LogD (pH = 7.4): 1.5175405
• Log P: 1.5175405
• Molar Refractivity: 21.5603 cm^3
• Polarizability: 7.3976545 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76-77°C
• Flash Point: 26°C
• Density: 1.1753
• Refractive Index: 1.3239

Safety Information

• Storage Warning: Flammable/Toxic/Harmful; IRRITANT, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 97%