1-bromo-1,1,2,2,3,3,4,4,4-nonafluorobutane

• ChemBase ID: 8865
• Molecular Formular: C4BrF9
• Molecular Mass: 298.9324288
• Monoisotopic Mass: 297.90396598
• SMILES: C(C(C(C(Br)(F)F)(F)F)(F)F)(F)(F)F
• Canonical SMILES: FC(C(C(C(Br)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C4BrF9/c5-3(10,11)1(6,7)2(8,9)4(12,13)14
• InChIKey: CVEIKEYTQKDDQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-1,1,2,2,3,3,4,4,4-nonafluorobutane
• IUPAC Traditional name: 1-bromo-1,1,2,2,3,3,4,4,4-nonafluorobutane
• Synonyms: Nonafluorobutyl bromide; 1-Bromo-1,1,2,2,3,3,4,4,4-nonafluorobutane; Perfluorobutyl bromide 97%

Database IDs

• CAS Number: 375-48-4
• MDL Number: MFCD00082622
• PubChem SID: 160972172
• PubChem CID: 550393

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8400624
• LogD (pH = 7.4): 3.8400624
• Log P: 3.8400624
• Molar Refractivity: 29.8485 cm^3
• Polarizability: 11.690352 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 43-44°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%

DETAILS

Apollo Scientific Ltd - PC5309

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