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5033-28-3 molecular structure
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(Z)-4-chloro-N'-hydroxybenzene-1-carboximidamide

ChemBase ID: 39676
Molecular Formular: C7H7ClN2O
Molecular Mass: 170.59628
Monoisotopic Mass: 170.02469053
SMILES and InChIs

SMILES:
C(=N\O)(/c1ccc(cc1)Cl)\N
Canonical SMILES:
O/N=C(/c1ccc(cc1)Cl)\N
InChI:
InChI=1S/C7H7ClN2O/c8-6-3-1-5(2-4-6)7(9)10-11/h1-4,11H,(H2,9,10)
InChIKey:
QBGONPQFBDUVPG-UHFFFAOYSA-N

Cite this record

CBID:39676 http://www.chembase.cn/molecule-39676.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(Z)-4-chloro-N'-hydroxybenzene-1-carboximidamide
4-chloro-N'-hydroxybenzene-1-carboximidamide
IUPAC Traditional name
(Z)-4-chloro-N'-hydroxybenzene-1-carboximidamide
4-chloro-N'-hydroxybenzenecarboximidamide
Synonyms
4-Chloro-N'-hydroxybenzenecarboximidamide
CAS Number
5033-28-3
MDL Number
MFCD00029674
PubChem SID
161002983
PubChem CID
9561067

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.953558  H Acceptors
H Donor LogD (pH = 5.5) 1.3966686 
LogD (pH = 7.4) 1.4795725  Log P 1.4945773 
Molar Refractivity 43.885 cm3 Polarizability 16.606531 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 - 118 °C expand Show data source
114-118°C expand Show data source
Partition Coefficient
2.057 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
95% expand Show data source
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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