1-bromo-1,1,2,2,3,3,3-heptafluoropropane

• ChemBase ID: 97426
• Molecular Formular: C3BrF7
• Molecular Mass: 248.9249224
• Monoisotopic Mass: 247.90715954
• SMILES: FC(F)(C(F)(F)C(Br)(F)F)F
• Canonical SMILES: FC(C(Br)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C3BrF7/c4-2(7,8)1(5,6)3(9,10)11
• InChIKey: LANNRYWUUQMNPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-1,1,2,2,3,3,3-heptafluoropropane
• IUPAC Traditional name: 1-bromo-1,1,2,2,3,3,3-heptafluoropropane
• Synonyms: FC-217caB1, 1-Bromo-1,1,2,2,3,3,3-heptafluoropropane; 1-Bromoperfluoropropane; Perfluoropropyl bromide (FC-217caB1) 97%

Database IDs

• CAS Number: 422-85-5
• MDL Number: MFCD00039238
• PubChem SID: 162084033
• PubChem CID: 67916

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1394196
• LogD (pH = 7.4): 3.1394196
• Log P: 3.1394196
• Molar Refractivity: 25.1805 cm^3
• Polarizability: 9.77334 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 12°C
• Density: 1.8746
• Refractive Index: 1.307

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive

DETAILS

Apollo Scientific Ltd - PC4508

Cylinder - 1/4" NPT connection