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

• ChemBase ID: 100781
• Molecular Formular: C3HBrF4
• Molecular Mass: 192.9376528
• Monoisotopic Mass: 191.91977491
• SMILES: FC(C=C(F)F)(F)Br
• Canonical SMILES: FC(=CC(Br)(F)F)F
• InChI: InChI=1S/C3HBrF4/c4-3(7,8)1-2(5)6/h1H
• InChIKey: FRVWTAHTVVUDFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1,1,3,3-tetrafluoroprop-1-ene
• IUPAC Traditional name: 3-bromo-1,1,3,3-tetrafluoroprop-1-ene
• Synonyms: 3-Bromo-1,1,3,3-tetrafluoropropene 98%

Database IDs

• CAS Number: 460-61-7
• MDL Number: MFCD03094136
• PubChem SID: 162086646
• PubChem CID: 2778176

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.3940804
• LogD (pH = 7.4): 2.3940804
• Log P: 2.3940804
• Molar Refractivity: 35.3547 cm^3
• Polarizability: 9.053284 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1

PROPERTIES

Physical Property

• Boiling Point: 33.4-33.6°C
• Flash Point: none°C

Safety Information

• Storage Warning: Irritant