1,1,2-trifluorobut-1-ene

• ChemBase ID: 99020
• Molecular Formular: C4H5F3
• Molecular Mass: 110.0777096
• Monoisotopic Mass: 110.03433482
• SMILES: FC(=C(CC)F)F
• Canonical SMILES: CCC(=C(F)F)F
• InChI: InChI=1S/C4H5F3/c1-2-3(5)4(6)7/h2H2,1H3
• InChIKey: DZWYKNVXBDJJHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2-trifluorobut-1-ene
• IUPAC Traditional name: 1,1,2-trifluorobut-1-ene
• Synonyms: 1,1,2-Trifluorobut-1-ene 97%

Database IDs

• CAS Number: 383-84-6
• MDL Number: MFCD00077602
• PubChem SID: 162085322
• PubChem CID: 2777074

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.7366754
• LogD (pH = 7.4): 1.7366754
• Log P: 1.7366754
• Molar Refractivity: 31.6617 cm^3
• Polarizability: 7.3935947 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant