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371-83-5 molecular structure
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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 and InChIs

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

Cite this record

CBID:8686 http://www.chembase.cn/molecule-8686.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
371-83-5
MDL Number
MFCD00236657
PubChem SID
160971993
24878566
PubChem CID
2736777

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4503882  LogD (pH = 7.4) 3.4503882 
Log P 3.4503882  Molar Refractivity 41.7274 cm3
Polarizability 16.10515 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
152-153 °C(lit.) expand Show data source
54.2°C/14mm expand Show data source
Density
1.991 g/mL at 25 °C(lit.) expand Show data source
2.003 expand Show data source
Refractive Index
1.4032 expand Show data source
1.4052 expand Show data source
1.4632 expand Show data source
n20/D 1.4(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
Br(CF2CH2)2CF2Br expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich
Apollo Scientific Ltd - PC2268G external link
see Tarrant et al., JACS, 77, 2873, 1995.
Sigma Aldrich - 541885 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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