2-bromo-1,3,3,3-tetrafluoroprop-1-ene

• ChemBase ID: 100940
• Molecular Formular: C3HBrF4
• Molecular Mass: 192.9376528
• Monoisotopic Mass: 191.91977491
• SMILES: F/C=C(/C(F)(F)F)\Br
• Canonical SMILES: F/C=C(/C(F)(F)F)\Br
• InChI: InChI=1S/C3HBrF4/c4-2(1-5)3(6,7)8/h1H
• InChIKey: GJAJMLHFWTWPES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,3,3,3-tetrafluoroprop-1-ene
• IUPAC Traditional name: 2-bromo-1,3,3,3-tetrafluoroprop-1-ene
• Synonyms: 1-Bromo-2-fluoro-1-(trifluoromethyl)ethene; 2-Bromo-1,3,3,3-tetrafluoroprop-1-ene 98%

Database IDs

• CAS Number: 396716-43-1
• MDL Number: MFCD03095424
• PubChem SID: 162087460
• PubChem CID: 5709002

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.115197
• LogD (pH = 7.4): 2.115197
• Log P: 2.115197
• Molar Refractivity: 24.3292 cm^3
• Polarizability: 9.035609 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 29-32°C
• Flash Point: none°C

Safety Information

• Storage Warning: Irritant/Light Sensitive

DETAILS

Apollo Scientific Ltd - PC9937

Mixture of E/Z isomers, Cylinder - 1/4" NPTM connection