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24440-15-1 molecular structure
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(E)-N',2-dihydroxy-2-phenylethenimidamide

ChemBase ID: 300095
Molecular Formular: C8H10N2O2
Molecular Mass: 166.1772
Monoisotopic Mass: 166.07422757
SMILES and InChIs

SMILES:
c1ccc(cc1)C(/C(=N\O)/N)O
Canonical SMILES:
OC(/C(=N\O)/N)c1ccccc1
InChI:
InChI=1S/C8H10N2O2/c9-8(10-12)7(11)6-4-2-1-3-5-6/h1-5,7,11-12H,(H2,9,10)
InChIKey:
GXYVISXLFBQBKH-UHFFFAOYSA-N

Cite this record

CBID:300095 http://www.chembase.cn/molecule-300095.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(E)-N',2-dihydroxy-2-phenylethenimidamide
IUPAC Traditional name
(E)-N',2-dihydroxy-2-phenylethenimidamide
Synonyms
N,alpha-Dihydroxybenzeneethanimidamide
Mandelamidoxime
CAS Number
24440-15-1
MDL Number
MFCD00194542

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.034951  H Acceptors
H Donor LogD (pH = 5.5) 0.14249003 
LogD (pH = 7.4) 0.14488173  Log P 0.15553948 
Molar Refractivity 44.4698 cm3 Polarizability 17.19115 Å3
Polar Surface Area 78.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Purity
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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