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22179-77-7 molecular structure
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(Z)-3-chloro-N'-hydroxybenzene-1-carboximidamide

ChemBase ID: 53925
Molecular Formular: C7H7ClN2O
Molecular Mass: 170.59628
Monoisotopic Mass: 170.02469053
SMILES and InChIs

SMILES:
c1(cccc(c1)Cl)/C(=N/O)/N
Canonical SMILES:
O/N=C(/c1cccc(c1)Cl)\N
InChI:
InChI=1S/C7H7ClN2O/c8-6-3-1-2-5(4-6)7(9)10-11/h1-4,11H,(H2,9,10)
InChIKey:
WYAJMVHDMUWQQA-UHFFFAOYSA-N

Cite this record

CBID:53925 http://www.chembase.cn/molecule-53925.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(Z)-3-chloro-N'-hydroxybenzene-1-carboximidamide
3-chloro-N'-hydroxybenzene-1-carboximidamide
IUPAC Traditional name
(Z)-3-chloro-N'-hydroxybenzene-1-carboximidamide
3-chloro-N'-hydroxybenzenecarboximidamide
Synonyms
3-Chlorobenzamidoxime
3-Chloro-N'-hydroxybenzenecarboximidamide
3-chloro-N'-hydroxybenzene-1-carboximidamide
3-Chloro-N'-hydroxybenzenecarboximidamide
3-Chlorobenzamidoxime 97%
CAS Number
22179-77-7
MDL Number
MFCD06200898
PubChem SID
162058688
PubChem CID
9582834

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.544543  H Acceptors
H Donor LogD (pH = 5.5) 1.4382923 
LogD (pH = 7.4) 1.4904888  Log P 1.4945773 
Molar Refractivity 43.885 cm3 Polarizability 16.605734 Å3
Polar Surface Area 58.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
114.5-117°C expand Show data source
15 - 17°C expand Show data source
Partition Coefficient
2.094 expand Show data source
Hydrophobicity(logP)
1.737 expand Show data source
Storage Warning
Harmful expand Show data source
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
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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