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16400-50-3 molecular structure
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1,3-dibromo-5-(3,5-dibromophenyl)benzene

ChemBase ID: 143174
Molecular Formular: C12H6Br4
Molecular Mass: 469.79204
Monoisotopic Mass: 465.72029819
SMILES and InChIs

SMILES:
c1c(cc(cc1Br)Br)c1cc(cc(c1)Br)Br
Canonical SMILES:
Brc1cc(cc(c1)Br)c1cc(Br)cc(c1)Br
InChI:
InChI=1S/C12H6Br4/c13-9-1-7(2-10(14)5-9)8-3-11(15)6-12(16)4-8/h1-6H
InChIKey:
FXJXZYWFJAXIJX-UHFFFAOYSA-N

Cite this record

CBID:143174 http://www.chembase.cn/molecule-143174.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-dibromo-5-(3,5-dibromophenyl)benzene
IUPAC Traditional name
1,3-dibromo-5-(3,5-dibromophenyl)benzene
Synonyms
3,3′,5,5′-Tetrabromo-1,1′-biphenyl
3,3′,5,5′-四溴-1,1′-联苯
CAS Number
16400-50-3
MDL Number
MFCD00152828
PubChem SID
162237395
PubChem CID
635340

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
717711 external link Add to cart Please log in.
Data Source Data ID
PubChem 635340 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.695482  LogD (pH = 7.4) 6.695482 
Log P 6.695482  Molar Refractivity 81.6854 cm3
Polarizability 32.818512 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
185-190 °C 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
3 expand Show data source
Risk Statements
41 expand Show data source
Safety Statements
26-39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Empirical Formula (Hill Notation)
C12H6Br4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 717711 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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