1-bromo-1,2,3,3,3-pentafluoroprop-1-ene

• ChemBase ID: 98999
• Molecular Formular: C3BrF5
• Molecular Mass: 210.928116
• Monoisotopic Mass: 209.9103531
• SMILES: F/C(=C(\F)/C(F)(F)F)/Br
• Canonical SMILES: F/C(=C(/C(F)(F)F)\F)/Br
• InChI: InChI=1S/C3BrF5/c4-2(6)1(5)3(7,8)9
• InChIKey: LNSBXPNZJPZBQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-1,2,3,3,3-pentafluoroprop-1-ene
• IUPAC Traditional name: 1-bromo-1,2,3,3,3-pentafluoroprop-1-ene
• Synonyms: 1-Bromopentafluoroprop-1-ene 97%

Database IDs

• CAS Number: 53692-47-0
• MDL Number: MFCD03094348
• PubChem SID: 162085301
• PubChem CID: 2757089

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2500832
• LogD (pH = 7.4): 2.2500832
• Log P: 2.2500832
• Molar Refractivity: 35.0731 cm^3
• Polarizability: 9.1933155 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 27-28°C

Safety Information

• Storage Warning: Toxic