4,4,4-trifluorobut-1-ene

• ChemBase ID: 94610
• Molecular Formular: C4H5F3
• Molecular Mass: 110.0777096
• Monoisotopic Mass: 110.03433482
• SMILES: FC(CC=C)(F)F
• Canonical SMILES: C=CCC(F)(F)F
• InChI: InChI=1S/C4H5F3/c1-2-3-4(5,6)7/h2H,1,3H2
• InChIKey: WCNKHTIPPVQEQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluorobut-1-ene
• IUPAC Traditional name: 4,4,4-trifluorobut-1-ene
• Synonyms: 3-(Trifluoromethyl)prop-1-ene; 4,4,4-Trifluorobut-1-ene 97%

Database IDs

• CAS Number: 1524-26-1
• MDL Number: MFCD02262195
• PubChem SID: 162081264
• PubChem CID: 10887850

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.128174
• Log P: 2.128174
• Molar Refractivity: 21.0336 cm^3
• Polarizability: 7.3807178 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.128174

PROPERTIES

Physical Property

• Boiling Point: 11°C

Safety Information

• Storage Warning: Flammable

DETAILS

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