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

• ChemBase ID: 11854
• Molecular Formular: C3BrF5
• Molecular Mass: 210.928116
• Monoisotopic Mass: 209.9103531
• SMILES: C(C(=C(F)F)Br)(F)(F)F
• Canonical SMILES: FC(=C(C(F)(F)F)Br)F
• InChI: InChI=1S/C3BrF5/c4-1(2(5)6)3(7,8)9
• InChIKey: VSZURNDHYWQPTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,1,3,3,3-pentafluoroprop-1-ene
• IUPAC Traditional name: 2-bromo-1,1,3,3,3-pentafluoroprop-1-ene
• Synonyms: 2-Bromopentafluoropropene; 2-Bromo-1,1,3,3,3-pentafluoroprop-1-ene; 2-Bromoperfluoroprop-1-ene 97%

Database IDs

• CAS Number: 431-49-2
• MDL Number: MFCD03094565
• PubChem SID: 160975161
• PubChem CID: 2778877

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.438492
• LogD (pH = 7.4): 2.438492
• Log P: 2.438492
• Molar Refractivity: 35.2456 cm^3
• Polarizability: 9.186778 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 25-26°C

Safety Information

• Storage Warning: IRRITANT, TOXIC; Toxic
• TSCA Listed: false

Product Information

• Purity: 97%

DETAILS

Apollo Scientific Ltd - PC9815

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