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215872-96-1 molecular structure
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(E)-N-[(2-chloropyridin-3-yl)methylidene]hydroxylamine

ChemBase ID: 40333
Molecular Formular: C6H5ClN2O
Molecular Mass: 156.5697
Monoisotopic Mass: 156.00904047
SMILES and InChIs

SMILES:
c1(c(nccc1)Cl)/C=N/O
Canonical SMILES:
O/N=C/c1cccnc1Cl
InChI:
InChI=1S/C6H5ClN2O/c7-6-5(4-9-10)2-1-3-8-6/h1-4,10H/b9-4+
InChIKey:
LBOKKAFTDCGWBJ-RUDMXATFSA-N

Cite this record

CBID:40333 http://www.chembase.cn/molecule-40333.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(E)-N-[(2-chloropyridin-3-yl)methylidene]hydroxylamine
IUPAC Traditional name
(E)-N-[(2-chloropyridin-3-yl)methylidene]hydroxylamine
Synonyms
2-Chloronicotinaldehyde oxime
CAS Number
215872-96-1
MDL Number
MFCD04117788
PubChem SID
162045096
PubChem CID
9581592

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9581592 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.124257  H Acceptors
H Donor LogD (pH = 5.5) 1.3007405 
LogD (pH = 7.4) 1.2270522  Log P 1.3017774 
Molar Refractivity 40.1729 cm3 Polarizability 14.6693 Å3
Polar Surface Area 45.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
165 - 167 °C expand Show data source
165-167°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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