1-bromo-1,2,2-trifluoroethene

• ChemBase ID: 94307
• Molecular Formular: C2BrF3
• Molecular Mass: 160.9206096
• Monoisotopic Mass: 159.91354666
• SMILES: FC(=C(Br)F)F
• Canonical SMILES: FC(=C(F)F)Br
• InChI: InChI=1S/C2BrF3/c3-1(4)2(5)6
• InChIKey: AYCANDRGVPTASA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-1,2,2-trifluoroethene
• IUPAC Traditional name: 1-bromo-1,2,2-trifluoroethene
• Synonyms: Bromotrifluoroethylene 98%

Database IDs

• CAS Number: 598-73-2
• MDL Number: MFCD00039271
• PubChem SID: 162080961
• PubChem CID: 11730

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9027507
• LogD (pH = 7.4): 1.9027507
• Log P: 1.9027507
• Molar Refractivity: 39.4689 cm^3
• Polarizability: 7.2969656 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: -2°C
• Density: 1.86

Safety Information

• Storage Warning: Flammable

DETAILS

Apollo Scientific Ltd - PC1590

Pyrophoric. Inhibited with tributylamine. Cylinder - 1/4" NPT connection.