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MFCD03001218 molecular structure
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(E)-N-{[5-chloro-2-(prop-2-yn-1-yloxy)phenyl]methylidene}hydroxylamine

ChemBase ID: 39804
Molecular Formular: C10H8ClNO2
Molecular Mass: 209.62902
Monoisotopic Mass: 209.02435618
SMILES and InChIs

SMILES:
c1(c(ccc(c1)Cl)OCC#C)/C=N/O
Canonical SMILES:
C#CCOc1ccc(cc1/C=N/O)Cl
InChI:
InChI=1S/C10H8ClNO2/c1-2-5-14-10-4-3-9(11)6-8(10)7-12-13/h1,3-4,6-7,13H,5H2/b12-7+
InChIKey:
YYSACDVOGXGWEO-KPKJPENVSA-N

Cite this record

CBID:39804 http://www.chembase.cn/molecule-39804.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(E)-N-{[5-chloro-2-(prop-2-yn-1-yloxy)phenyl]methylidene}hydroxylamine
IUPAC Traditional name
(E)-N-{[5-chloro-2-(prop-2-yn-1-yloxy)phenyl]methylidene}hydroxylamine
Synonyms
5-Chloro-2-(2-propynyloxy)benzenecarbaldehyde oxime
MDL Number
MFCD03001218
PubChem SID
161003111
PubChem CID
6898091

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6898091 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.319995  H Acceptors
H Donor LogD (pH = 5.5) 2.3631673 
LogD (pH = 7.4) 2.0290012  Log P 2.3696845 
Molar Refractivity 55.3119 cm3 Polarizability 20.570864 Å3
Polar Surface Area 41.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
120 - 123 °C expand Show data source
120-123°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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