6-bromo-1,1,1,2,2,3,3,4,4-nonafluorohexane

• ChemBase ID: 7268
• Molecular Formular: C6H4BrF9
• Molecular Mass: 326.9855888
• Monoisotopic Mass: 325.93526611
• SMILES: C(C(C(C(CCBr)(F)F)(F)F)(F)F)(F)(F)F
• Canonical SMILES: BrCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6H4BrF9/c7-2-1-3(8,9)4(10,11)5(12,13)6(14,15)16/h1-2H2
• InChIKey: UDFSAZKDTBRQDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,1,1,2,2,3,3,4,4-nonafluorohexane
• IUPAC Traditional name: 6-bromo-1,1,1,2,2,3,3,4,4-nonafluorohexane
• Synonyms: 1H,1H,2H,2H-Nonafluorohexyl bromide; 1-Bromo-3,3,4,4,5,5,6,6,6-nonafluorohexane 98%; 1H,1H,2H,2H-Perfluorohexyl bromide

Database IDs

• CAS Number: 38436-14-5
• MDL Number: MFCD00077576
• PubChem SID: 160970575
• PubChem CID: 2736349

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3488374
• LogD (pH = 7.4): 4.3488374
• Log P: 4.3488374
• Molar Refractivity: 38.2017 cm^3
• Polarizability: 14.825022 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 93-94°C

Safety Information

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

Product Information

• Purity: 98%