1-bromo-1,1,2,2-tetrafluorooctane

• ChemBase ID: 93419
• Molecular Formular: C8H13BrF4
• Molecular Mass: 265.0864328
• Monoisotopic Mass: 264.0136753
• SMILES: FC(Br)(F)C(CCCCCC)(F)F
• Canonical SMILES: CCCCCCC(C(Br)(F)F)(F)F
• InChI: InChI=1S/C8H13BrF4/c1-2-3-4-5-6-7(10,11)8(9,12)13/h2-6H2,1H3
• InChIKey: JBQWCKCORXWVOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-1,1,2,2-tetrafluorooctane
• IUPAC Traditional name: 1-bromo-1,1,2,2-tetrafluorooctane
• Synonyms: 1-Bromo-1,1,2,2-tetrafluorooctane

Database IDs

• MDL Number: MFCD00153714
• PubChem SID: 162080104
• PubChem CID: 2773411

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.613227
• LogD (pH = 7.4): 4.613227
• Log P: 4.613227
• Molar Refractivity: 47.5174 cm^3
• Polarizability: 17.796448 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 67-69°C/20mm
• Density: 1.7

Safety Information

• Storage Warning: Irritant/Light Sensitive