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MFCD02090468 molecular structure
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(Z)-2-(3,4-dichlorophenoxy)-N'-hydroxyethenimidamide

ChemBase ID: 40131
Molecular Formular: C8H8Cl2N2O2
Molecular Mass: 235.06732
Monoisotopic Mass: 233.99628287
SMILES and InChIs

SMILES:
C(=N\O)(/COc1cc(c(cc1)Cl)Cl)\N
Canonical SMILES:
O/N=C(/COc1ccc(c(c1)Cl)Cl)\N
InChI:
InChI=1S/C8H8Cl2N2O2/c9-6-2-1-5(3-7(6)10)14-4-8(11)12-13/h1-3,13H,4H2,(H2,11,12)
InChIKey:
LOYVQMVWXPXOIO-UHFFFAOYSA-N

Cite this record

CBID:40131 http://www.chembase.cn/molecule-40131.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(Z)-2-(3,4-dichlorophenoxy)-N'-hydroxyethenimidamide
IUPAC Traditional name
(Z)-2-(3,4-dichlorophenoxy)-N'-hydroxyethenimidamide
Synonyms
2-(3,4-Dichlorophenoxy)-N'-hydroxyethanimidamide
MDL Number
MFCD02090468
PubChem SID
162044894
PubChem CID
9581587

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9581587 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.172086  H Acceptors
H Donor LogD (pH = 5.5) 1.7592171 
LogD (pH = 7.4) 1.6934959  Log P 1.7613511 
Molar Refractivity 53.9814 cm3 Polarizability 21.14113 Å3
Polar Surface Area 67.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
133 - 135 °C expand Show data source
133-135°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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