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147426-93-5 molecular structure
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6-(3-bromophenyl)-2-chloropyridine-3-carbonitrile

ChemBase ID: 76066
Molecular Formular: C12H6BrClN2
Molecular Mass: 293.54644
Monoisotopic Mass: 291.94028788
SMILES and InChIs

SMILES:
n1c(c(ccc1c1cccc(c1)Br)C#N)Cl
Canonical SMILES:
N#Cc1ccc(nc1Cl)c1cccc(c1)Br
InChI:
InChI=1S/C12H6BrClN2/c13-10-3-1-2-8(6-10)11-5-4-9(7-15)12(14)16-11/h1-6H
InChIKey:
CHFUVURLZCRTRV-UHFFFAOYSA-N

Cite this record

CBID:76066 http://www.chembase.cn/molecule-76066.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(3-bromophenyl)-2-chloropyridine-3-carbonitrile
IUPAC Traditional name
6-(3-bromophenyl)-2-chloropyridine-3-carbonitrile
Synonyms
6-(3-Bromophenyl)-2-chloronicotinonitrile
CAS Number
147426-93-5
MDL Number
MFCD09027893
PubChem SID
162040984
PubChem CID
16740619

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 16740619 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.2377195  LogD (pH = 7.4) 4.2377195 
Log P 4.2377195  Molar Refractivity 67.8758 cm3
Polarizability 26.874313 Å3 Polar Surface Area 36.68 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Toxic expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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