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35982-99-1 molecular structure
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2-chloro-5-(4-chlorophenyl)pyridine-3-carbonitrile

ChemBase ID: 41633
Molecular Formular: C12H6Cl2N2
Molecular Mass: 249.09544
Monoisotopic Mass: 247.99080356
SMILES and InChIs

SMILES:
c1(c(ncc(c1)c1ccc(cc1)Cl)Cl)C#N
Canonical SMILES:
N#Cc1cc(cnc1Cl)c1ccc(cc1)Cl
InChI:
InChI=1S/C12H6Cl2N2/c13-11-3-1-8(2-4-11)10-5-9(6-15)12(14)16-7-10/h1-5,7H
InChIKey:
LZLIPWXJWNAMQJ-UHFFFAOYSA-N

Cite this record

CBID:41633 http://www.chembase.cn/molecule-41633.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-5-(4-chlorophenyl)pyridine-3-carbonitrile
IUPAC Traditional name
2-chloro-5-(4-chlorophenyl)pyridine-3-carbonitrile
Synonyms
2-Chloro-5-(4-chlorophenyl)nicotinonitrile
CAS Number
35982-99-1
MDL Number
MFCD00231583
PubChem SID
162046396
PubChem CID
2764042

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764042 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6871614  LogD (pH = 7.4) 3.6871614 
Log P 3.6871614  Molar Refractivity 65.4298 cm3
Polarizability 26.013016 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
182 - 184 °C expand Show data source
182-184°C 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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