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68631-49-2 molecular structure
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1,2,4-tribromo-5-(2,4,5-tribromophenoxy)benzene

ChemBase ID: 156985
Molecular Formular: C12H4Br6O
Molecular Mass: 643.58356
Monoisotopic Mass: 637.53623675
SMILES and InChIs

SMILES:
c1c(c(cc(c1Br)Br)Br)Oc1cc(c(cc1Br)Br)Br
Canonical SMILES:
Brc1cc(Br)c(cc1Oc1cc(Br)c(cc1Br)Br)Br
InChI:
InChI=1S/C12H4Br6O/c13-5-1-9(17)11(3-7(5)15)19-12-4-8(16)6(14)2-10(12)18/h1-4H
InChIKey:
RZXIRSKYBISPGF-UHFFFAOYSA-N

Cite this record

CBID:156985 http://www.chembase.cn/molecule-156985.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,4-tribromo-5-(2,4,5-tribromophenoxy)benzene
IUPAC Traditional name
1,2,4-tribromo-5-(2,4,5-tribromophenoxy)benzene
Synonyms
BDE No 153 solution
2,2′,4,4′,5,5′-HexaBDE
PBDE 153
2,2′,4,4′,5,5′-Hexabromodiphenyl ether solution
2,2′,4,4′,5,5′-六溴二苯醚 溶液
CAS Number
68631-49-2
EC Number
208-759-1
MDL Number
MFCD06407722
PubChem SID
162251122
24860429
PubChem CID
155166

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
33683 external link Add to cart Please log in.
Data Source Data ID
PubChem 155166 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 8.086049  LogD (pH = 7.4) 8.086049 
Log P 8.086049  Molar Refractivity 98.0356 cm3
Polarizability 38.963634 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)
C12H4Br6O expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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