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405224-23-9 molecular structure
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5-bromo-2-chloropyridine-3-carbonitrile

ChemBase ID: 58885
Molecular Formular: C6H2BrClN2
Molecular Mass: 217.45048
Monoisotopic Mass: 215.90898775
SMILES and InChIs

SMILES:
c1(c(ncc(c1)Br)Cl)C#N
Canonical SMILES:
N#Cc1cc(Br)cnc1Cl
InChI:
InChI=1S/C6H2BrClN2/c7-5-1-4(2-9)6(8)10-3-5/h1,3H
InChIKey:
MQOHJAYYYVQBSH-UHFFFAOYSA-N

Cite this record

CBID:58885 http://www.chembase.cn/molecule-58885.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-chloropyridine-3-carbonitrile
IUPAC Traditional name
5-bromo-2-chloropyridine-3-carbonitrile
Synonyms
5-Bromo-2-chloropyridine-3-carbonitrile
5-Bromo-2-chloropyridine-3-carbonitrile
5-Bromo-2-chloro-3-cyanopyridine
5-Bromo-2-chloronicotinonitrile
CAS Number
405224-23-9
MDL Number
MFCD09801046
PubChem SID
162063648
PubChem CID
21948269

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.204644  LogD (pH = 7.4) 2.204644 
Log P 2.204644  Molar Refractivity 43.1116 cm3
Polarizability 16.226 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)
Melting Point
135-140°C expand Show data source
140 - 142 °C expand Show data source
140-142°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic/Irritant/Corrosive/Light Sensitive/Store under Argon 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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