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85-22-3 molecular structure
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1,2,3,4,5-pentabromo-6-ethylbenzene

ChemBase ID: 157743
Molecular Formular: C8H5Br5
Molecular Mass: 500.6453
Monoisotopic Mass: 495.63081016
SMILES and InChIs

SMILES:
CCc1c(c(c(c(c1Br)Br)Br)Br)Br
Canonical SMILES:
CCc1c(Br)c(Br)c(c(c1Br)Br)Br
InChI:
InChI=1S/C8H5Br5/c1-2-3-4(9)6(11)8(13)7(12)5(3)10/h2H2,1H3
InChIKey:
FIAXCDIQXHJNIX-UHFFFAOYSA-N

Cite this record

CBID:157743 http://www.chembase.cn/molecule-157743.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,3,4,5-pentabromo-6-ethylbenzene
IUPAC Traditional name
pentabromoethylbenzene
Synonyms
2,3,4,5,6-Pentabromoethylbenzene
2,3,4,5,6-五溴乙苯
CAS Number
85-22-3
EC Number
201-593-0
MDL Number
MFCD00000061
Beilstein Number
3133073
PubChem SID
24863227
162251880
PubChem CID
6800

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
37922 external link Add to cart Please log in.
Data Source Data ID
PubChem 6800 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.774999  LogD (pH = 7.4) 6.774999 
Log P 6.774999  Molar Refractivity 73.8142 cm3
Polarizability 29.293907 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
DA6639000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Grade
analytical standard, for environmental analysis expand Show data source
Empirical Formula (Hill Notation)
C8H5Br5 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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