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3322-93-8 molecular structure
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1,2-dibromo-4-(1,2-dibromoethyl)cyclohexane

ChemBase ID: 166961
Molecular Formular: C8H12Br4
Molecular Mass: 427.79688
Monoisotopic Mass: 423.76724838
SMILES and InChIs

SMILES:
C1C(C(CC(C1)C(CBr)Br)Br)Br
Canonical SMILES:
BrCC(C1CCC(C(C1)Br)Br)Br
InChI:
InChI=1S/C8H12Br4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h5-8H,1-4H2
InChIKey:
PQRRSJBLKOPVJV-UHFFFAOYSA-N

Cite this record

CBID:166961 http://www.chembase.cn/molecule-166961.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-dibromo-4-(1,2-dibromoethyl)cyclohexane
IUPAC Traditional name
1,2-dibromo-4-(1,2-dibromoethyl)cyclohexane
Synonyms
1-(1,2-Dibromoethyl)-3,4-dibromocyclohexane
Tetrabromoethylcyclohexane
4-(1,2-Dibromoethyl)-1,2-dibromocyclohexane
Citex BCL 462
Saytex BCL 462
TBECH
1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane
CAS Number
3322-93-8
PubChem SID
162261094
PubChem CID
18728

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18728 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.664098  LogD (pH = 7.4) 4.664098 
Log P 4.664098  Molar Refractivity 67.1378 cm3
Polarizability 26.552526 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Purity
95+% expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D425330 external link
Tetrabromoethylcyclohexane (TBECH) is an additive brominated flame retardant used in domestic and industrial applications. It was used to investigate the biodegradation kinetics in aerobic and anaerobic soil.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Ahn, M., et al.: Environ. Sci. Tech., 40, 215 (2006)
  • • Nyholm, J., et al.: Environ. Toxicol. Chem., 28, 1035 (2006)
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PATENTS

PATENTS

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INTERNET

INTERNET

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