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58443-86-0 molecular structure
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1,2,5,6-tetrabromohexane

ChemBase ID: 112128
Molecular Formular: C6H10Br4
Molecular Mass: 401.7596
Monoisotopic Mass: 397.75159832
SMILES and InChIs

SMILES:
BrCC(Br)CCC(Br)CBr
Canonical SMILES:
BrCC(CCC(CBr)Br)Br
InChI:
InChI=1S/C6H10Br4/c7-3-5(9)1-2-6(10)4-8/h5-6H,1-4H2
InChIKey:
WPBWUVCMCYXPFI-UHFFFAOYSA-N

Cite this record

CBID:112128 http://www.chembase.cn/molecule-112128.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,5,6-tetrabromohexane
IUPAC Traditional name
1,2,5,6-tetrabromohexane
Synonyms
1,2,5,6-TETRABROMOHEXANE
1,2,5,6-Tetrabromohexane
1,2,5,6-四溴己烷
CAS Number
58443-86-0
MDL Number
MFCD00049137
PubChem SID
162098156
PubChem CID
94047

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 94047 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.268322  LogD (pH = 7.4) 4.268322 
Log P 4.268322  Molar Refractivity 60.1266 cm3
Polarizability 23.731781 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05222675 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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