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100125-12-0 molecular structure
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3,8-dibromo-1,10-phenanthroline

ChemBase ID: 67907
Molecular Formular: C12H6Br2N2
Molecular Mass: 337.99744
Monoisotopic Mass: 335.8897722
SMILES and InChIs

SMILES:
c12c(ccc3cc(cnc13)Br)cc(cn2)Br
Canonical SMILES:
Brc1cnc2c(c1)ccc1c2ncc(c1)Br
InChI:
InChI=1S/C12H6Br2N2/c13-9-3-7-1-2-8-4-10(14)6-16-12(8)11(7)15-5-9/h1-6H
InChIKey:
IDWJREBUVYSPKS-UHFFFAOYSA-N

Cite this record

CBID:67907 http://www.chembase.cn/molecule-67907.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,8-dibromo-1,10-phenanthroline
IUPAC Traditional name
3,8-dibromo-1,10-phenanthroline
Synonyms
3,8-Dibromo-1,10-phenanthroline
CAS Number
100125-12-0
MDL Number
MFCD09909860
PubChem SID
162033642
PubChem CID
10991348

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8246086  LogD (pH = 7.4) 3.8260422 
Log P 3.8260603  Molar Refractivity 69.1462 cm3
Polarizability 29.019466 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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