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20577-26-8 molecular structure
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2-bromopyridine-3-carbonitrile

ChemBase ID: 66693
Molecular Formular: C6H3BrN2
Molecular Mass: 183.00542
Monoisotopic Mass: 181.94796011
SMILES and InChIs

SMILES:
c1(c(cccn1)C#N)Br
Canonical SMILES:
N#Cc1cccnc1Br
InChI:
InChI=1S/C6H3BrN2/c7-6-5(4-8)2-1-3-9-6/h1-3H
InChIKey:
QIPXEPRGYVAQFI-UHFFFAOYSA-N

Cite this record

CBID:66693 http://www.chembase.cn/molecule-66693.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromopyridine-3-carbonitrile
IUPAC Traditional name
2-bromopyridine-3-carbonitrile
Synonyms
2-bromonicotinonitrile
2-bromopyridine-3-carbonitrile
2-Bromo-3-cyanopyridine
2-Bromo-nicotinonitrile
CAS Number
20577-26-8
MDL Number
MFCD00234140
PubChem SID
162032430
PubChem CID
817153

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5859442  LogD (pH = 7.4) 1.5859442 
Log P 1.5859442  Molar Refractivity 38.0877 cm3
Polarizability 14.212452 Å3 Polar Surface Area 36.68 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
1.535 expand Show data source
Hydrophobicity(logP)
1.165 expand Show data source
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
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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