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66127-00-2 molecular structure
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3,5,6,8-tetrabromo-1,10-phenanthroline

ChemBase ID: 143091
Molecular Formular: C12H4Br4N2
Molecular Mass: 495.78956
Monoisotopic Mass: 491.71079614
SMILES and InChIs

SMILES:
c1c(cnc2c1c(c(c1c2ncc(c1)Br)Br)Br)Br
Canonical SMILES:
Brc1cnc2c(c1)c(Br)c(c1c2ncc(c1)Br)Br
InChI:
InChI=1S/C12H4Br4N2/c13-5-1-7-9(15)10(16)8-2-6(14)4-18-12(8)11(7)17-3-5/h1-4H
InChIKey:
BAPJVWLAFSQLNX-UHFFFAOYSA-N

Cite this record

CBID:143091 http://www.chembase.cn/molecule-143091.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5,6,8-tetrabromo-1,10-phenanthroline
IUPAC Traditional name
3,5,6,8-tetrabromo-1,10-phenanthroline
Synonyms
3,5,6,8-Tetrabromo-1,10-phenanthroline
3,5,6,8-四溴-1,10-菲咯啉
CAS Number
66127-00-2
MDL Number
MFCD09879848
PubChem SID
162237314
PubChem CID
11443337

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
705160 external link Add to cart Please log in.
Data Source Data ID
PubChem 11443337 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.363565  LogD (pH = 7.4) 5.3635654 
Log P 5.3635654  Molar Refractivity 84.3918 cm3
Polarizability 35.107113 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 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-H413 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C12H4Br4N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 705160 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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