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93703-48-1 molecular structure
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1,2-dibromo-4-(3,4-dibromophenoxy)benzene

ChemBase ID: 157138
Molecular Formular: C12H6Br4O
Molecular Mass: 485.79144
Monoisotopic Mass: 481.71521281
SMILES and InChIs

SMILES:
c1cc(c(cc1Oc1ccc(c(c1)Br)Br)Br)Br
Canonical SMILES:
Brc1ccc(cc1Br)Oc1ccc(c(c1)Br)Br
InChI:
InChI=1S/C12H6Br4O/c13-9-3-1-7(5-11(9)15)17-8-2-4-10(14)12(16)6-8/h1-6H
InChIKey:
RYGLOWMCGZHYRQ-UHFFFAOYSA-N

Cite this record

CBID:157138 http://www.chembase.cn/molecule-157138.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-dibromo-4-(3,4-dibromophenoxy)benzene
IUPAC Traditional name
1,2-dibromo-4-(3,4-dibromophenoxy)benzene
Synonyms
3,3′,4,4′-TetraBDE
PBDE 77
3,3′,4,4′-Tetrabromodiphenyl ether solution
BDE No 77 solution
3,3′,4,4′-四溴二苯醚 溶液
BDE No 77 溶液
CAS Number
93703-48-1
EC Number
208-759-1
MDL Number
MFCD00626455
PubChem SID
162251275
24860910
PubChem CID
13283771

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
34115 external link Add to cart Please log in.
Data Source Data ID
PubChem 13283771 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) 6.5485435  Log P 6.5485435 
Molar Refractivity 82.79 cm3 Polarizability 32.52573 Å3
Polar Surface Area 9.23 Å2 Rotatable Bonds
Lipinski's Rule of Five false  H Acceptors
H Donor LogD (pH = 5.5) 6.5485435 

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
Concentration
50 μg/mL in isooctane expand Show data source
Grade
analytical standard, for environmental analysis expand Show data source
Empirical Formula (Hill Notation)
C12H6Br4O expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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