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MFCD02091012 molecular structure
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(E)-N-{[2-(3-chlorophenoxy)phenyl]methylidene}hydroxylamine

ChemBase ID: 40809
Molecular Formular: C13H10ClNO2
Molecular Mass: 247.677
Monoisotopic Mass: 247.04000625
SMILES and InChIs

SMILES:
c1(Oc2cc(Cl)ccc2)c(/C=N/O)cccc1
Canonical SMILES:
O/N=C/c1ccccc1Oc1cccc(c1)Cl
InChI:
InChI=1S/C13H10ClNO2/c14-11-5-3-6-12(8-11)17-13-7-2-1-4-10(13)9-15-16/h1-9,16H/b15-9+
InChIKey:
CQTYNUSPJAQAPN-OQLLNIDSSA-N

Cite this record

CBID:40809 http://www.chembase.cn/molecule-40809.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(E)-N-{[2-(3-chlorophenoxy)phenyl]methylidene}hydroxylamine
IUPAC Traditional name
(E)-N-{[2-(3-chlorophenoxy)phenyl]methylidene}hydroxylamine
Synonyms
2-(3-Chlorophenoxy)benzenecarbaldehyde oxime
MDL Number
MFCD02091012
MFCD01815100
PubChem SID
162045572
PubChem CID
9581595

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9581595 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.830045  H Acceptors
H Donor LogD (pH = 5.5) 3.7797625 
LogD (pH = 7.4) 3.13281  Log P 3.7995598 
Molar Refractivity 67.5093 cm3 Polarizability 25.771399 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
85 - 87 °C expand Show data source
85-87°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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