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446255-56-7 molecular structure
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1,2,3,4,5-pentabromo-6-(3,4,5-tribromophenoxy)benzene

ChemBase ID: 157010
Molecular Formular: C12H2Br8O
Molecular Mass: 801.37568
Monoisotopic Mass: 793.35726068
SMILES and InChIs

SMILES:
c1c(cc(c(c1Br)Br)Br)Oc1c(c(c(c(c1Br)Br)Br)Br)Br
Canonical SMILES:
Brc1c(Br)cc(cc1Br)Oc1c(Br)c(Br)c(c(c1Br)Br)Br
InChI:
InChI=1S/C12H2Br8O/c13-4-1-3(2-5(14)6(4)15)21-12-10(19)8(17)7(16)9(18)11(12)20/h1-2H
InChIKey:
CVMKCYDBEYHNBM-UHFFFAOYSA-N

Cite this record

CBID:157010 http://www.chembase.cn/molecule-157010.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-(3,4,5-tribromophenoxy)benzene
IUPAC Traditional name
1,2,3,4,5-pentabromo-6-(3,4,5-tribromophenoxy)benzene
Synonyms
2,3,3′,4,4′,5,5′,6-OctaBDE
PBDE 205
2,3,3′,4,4′,5,5′,6-Octabromodiphenyl ether solution
BDE No 205 solution
2,3,3′,4,4′,5,5′,6-八溴二苯醚 溶液
BDE No 205 溶液
CAS Number
446255-56-7
EC Number
208-759-1
MDL Number
MFCD09037729
PubChem SID
24860436
162251147
PubChem CID
16212145

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
33688 external link Add to cart Please log in.
Data Source Data ID
PubChem 16212145 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 9.623554  LogD (pH = 7.4) 9.623554 
Log P 9.623554  Molar Refractivity 113.2812 cm3
Polarizability 45.49568 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
10.4 °F expand Show data source
-12 °C expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1262 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-38-50/53-65-67 expand Show data source
Safety Statements
9-16-29-33-60-61-62 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H304-H315-H336-H410 expand Show data source
GHS Precautionary statements
P210-P261-P273-P301 + P310-P331-P501 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1262 3/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Concentration
50 μg/mL in isooctane expand Show data source
Grade
analytical standard, for environmental analysis expand Show data source
Empirical Formula (Hill Notation)
C12H2Br8O expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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