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159178-03-7 molecular structure
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2,6-dichloro-4-isocyanatopyridine

ChemBase ID: 54055
Molecular Formular: C6H2Cl2N2O
Molecular Mass: 188.99888
Monoisotopic Mass: 187.95441805
SMILES and InChIs

SMILES:
c1c(nc(cc1N=C=O)Cl)Cl
Canonical SMILES:
O=C=Nc1cc(Cl)nc(c1)Cl
InChI:
InChI=1S/C6H2Cl2N2O/c7-5-1-4(9-3-11)2-6(8)10-5/h1-2H
InChIKey:
OCDFIQXUCLQQHY-UHFFFAOYSA-N

Cite this record

CBID:54055 http://www.chembase.cn/molecule-54055.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-dichloro-4-isocyanatopyridine
IUPAC Traditional name
2,6-dichloro-4-isocyanatopyridine
Synonyms
2,6-Dichloro-4-isocyanatopyridine
CAS Number
159178-03-7
MDL Number
MFCD00052828
PubChem SID
162058818
PubChem CID
2781658

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2781658 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3135726  LogD (pH = 7.4) 2.3135726 
Log P 2.3135726  Molar Refractivity 44.7053 cm3
Polarizability 15.78971 Å3 Polar Surface Area 42.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
90% expand Show data source
90+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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