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812-58-8 molecular structure
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1,8-dibromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane

ChemBase ID: 8728
Molecular Formular: C8Br2F16
Molecular Mass: 559.8680512
Monoisotopic Mass: 557.81112552
SMILES and InChIs

SMILES:
C(C(C(C(C(C(C(C(Br)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(Br)(F)F
Canonical SMILES:
FC(C(C(C(Br)(F)F)(F)F)(F)F)(C(C(C(C(Br)(F)F)(F)F)(F)F)(F)F)F
InChI:
InChI=1S/C8Br2F16/c9-7(23,24)5(19,20)3(15,16)1(11,12)2(13,14)4(17,18)6(21,22)8(10,25)26
InChIKey:
LYRJPHOHVRHNQH-UHFFFAOYSA-N

Cite this record

CBID:8728 http://www.chembase.cn/molecule-8728.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,8-dibromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane
IUPAC Traditional name
1,8-dibromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane
Synonyms
1,8-Dibromoperfluorooctane
1,8-Dibromoperfluorooctane 96%
CAS Number
812-58-8
MDL Number
MFCD00153111
PubChem SID
160972035
PubChem CID
2736786

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736786 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.9996924  LogD (pH = 7.4) 6.9996924 
Log P 6.9996924  Molar Refractivity 56.1638 cm3
Polarizability 22.451044 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
40°C expand Show data source
Boiling Point
180°C expand Show data source
Flash Point
none°C expand Show data source
Density
>1.800 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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