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102645-35-2 molecular structure
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2,5-dichloropyridine-4-carbonitrile

ChemBase ID: 51020
Molecular Formular: C6H2Cl2N2
Molecular Mass: 172.99948
Monoisotopic Mass: 171.95950343
SMILES and InChIs

SMILES:
c1(C#N)c(cnc(c1)Cl)Cl
Canonical SMILES:
N#Cc1cc(Cl)ncc1Cl
InChI:
InChI=1S/C6H2Cl2N2/c7-5-3-10-6(8)1-4(5)2-9/h1,3H
InChIKey:
OZACVJUZLULNPG-UHFFFAOYSA-N

Cite this record

CBID:51020 http://www.chembase.cn/molecule-51020.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dichloropyridine-4-carbonitrile
IUPAC Traditional name
2,5-dichloropyridine-4-carbonitrile
Synonyms
2,5-Dichloropyridine-4-carbonitrile
4-Cyano-2,5-dichloropyridine
2,5-Dichloroisonicotinonitrile
CAS Number
102645-35-2
MDL Number
MFCD13185482
PubChem SID
162055783
PubChem CID
13560210

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13560210 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.039936  LogD (pH = 7.4) 2.039936 
Log P 2.039936  Molar Refractivity 40.2936 cm3
Polarizability 15.186145 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
57 - 58 °C expand Show data source
57-58°C expand Show data source
Storage Warning
Harmful/Irritant/Store under Argon expand Show data source
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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