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87-82-1 molecular structure
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hexabromobenzene

ChemBase ID: 80340
Molecular Formular: C6Br6
Molecular Mass: 551.4882
Monoisotopic Mass: 545.510022
SMILES and InChIs

SMILES:
Brc1c(c(c(c(c1Br)Br)Br)Br)Br
Canonical SMILES:
Brc1c(Br)c(Br)c(c(c1Br)Br)Br
InChI:
InChI=1S/C6Br6/c7-1-2(8)4(10)6(12)5(11)3(1)9
InChIKey:
CAYGQBVSOZLICD-UHFFFAOYSA-N

Cite this record

CBID:80340 http://www.chembase.cn/molecule-80340.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hexabromobenzene
IUPAC Traditional name
hexabromobenzene
Synonyms
1,2,3,4,5,6-hexabromobenzene
HEXABROMOBENZENE
Hexabromobenzene
六溴苯
CAS Number
87-82-1
EC Number
201-773-9
MDL Number
MFCD00000058
Beilstein Number
1912586
PubChem SID
24867926
24846754
162067460
24869043
PubChem CID
6905

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 71.7948 cm3 Polarizability 29.211912 Å3
Polar Surface Area 0.0 Å2 Rotatable Bonds
Lipinski's Rule of Five false  H Acceptors
H Donor LogD (pH = 5.5) 6.5857615 
LogD (pH = 7.4) 6.5857615  Log P 6.5857615 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C(lit.) expand Show data source
>300°C expand Show data source
RTECS
DA2200100 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-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
98% expand Show data source
Grade
analytical standard expand Show data source
PESTANAL®, analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Packaging
ampule of 500 mg expand Show data source
Empirical Formula (Hill Notation)
C6Br6 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05201570 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 107131 external link
Packaging
25 g in glass bottle
Sigma Aldrich - 45524 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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