1,5-dibromo-1,1,3,3,5,5-hexafluoropentane

• ChemBase ID: 8686
• Molecular Formular: C5H4Br2F6
• Molecular Mass: 337.8836792
• Monoisotopic Mass: 335.85839345
• SMILES: C(CC(CC(Br)(F)F)(F)F)(Br)(F)F
• Canonical SMILES: FC(CC(Br)(F)F)(CC(Br)(F)F)F
• InChI: InChI=1S/C5H4Br2F6/c6-4(10,11)1-3(8,9)2-5(7,12)13/h1-2H2
• InChIKey: XYMBGGTVDWPIBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dibromo-1,1,3,3,5,5-hexafluoropentane
• IUPAC Traditional name: 1,5-dibromo-1,1,3,3,5,5-hexafluoropentane
• Synonyms: 1,5-Dibromo-1,1,3,3,5,5-hexafluoropentane 97%; 1,5-Dibromo-1,1,3,3,5,5-hexafluoropentane; 1,5-Dibromo-1,1,3,3,5,5-hexafluoropentane; 1,5-二溴-1,1,3,3,5,5-六氟戊烷

Database IDs

• CAS Number: 371-83-5
• MDL Number: MFCD00236657
• PubChem SID: 160971993; 24878566
• PubChem CID: 2736777

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4503882
• LogD (pH = 7.4): 3.4503882
• Log P: 3.4503882
• Molar Refractivity: 41.7274 cm^3
• Polarizability: 16.10515 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 152-153 °C(lit.); 54.2°C/14mm
• Density: 1.991 g/mL at 25 °C(lit.); 2.003
• Refractive Index: 1.4032; 1.4052; 1.4632; n20/D 1.4(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: Br(CF2CH2)2CF2Br

DETAILS

Apollo Scientific Ltd - PC2268G

see Tarrant et al., JACS, 77, 2873, 1995.

Sigma Aldrich - 541885

Packaging
1, 5 g in glass bottle