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3343-59-7 molecular structure
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4-[(1E)-(hydroxyimino)methyl]benzene-1,2-diol

ChemBase ID: 302509
Molecular Formular: C7H7NO3
Molecular Mass: 153.13538
Monoisotopic Mass: 153.04259309
SMILES and InChIs

SMILES:
c1cc(c(cc1/C=N/O)O)O
Canonical SMILES:
O/N=C/c1ccc(c(c1)O)O
InChI:
InChI=1S/C7H7NO3/c9-6-2-1-5(4-8-11)3-7(6)10/h1-4,9-11H/b8-4+
InChIKey:
NUFMSECAGOXHAV-XBXARRHUSA-N

Cite this record

CBID:302509 http://www.chembase.cn/molecule-302509.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(1E)-(hydroxyimino)methyl]benzene-1,2-diol
IUPAC Traditional name
4-[(1E)-(hydroxyimino)methyl]benzene-1,2-diol
Synonyms
3,4-Dihydroxybenzaldoxime
3,4-二羟基苯甲醛肟
CAS Number
3343-59-7
MDL Number
MFCD01070622
Beilstein Number
3126402

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Alfa Aesar L17766 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.9583683  H Acceptors
H Donor LogD (pH = 5.5) 1.0864491 
LogD (pH = 7.4) 0.98215103  Log P 1.0880973 
Molar Refractivity 40.4255 cm3 Polarizability 14.828438 Å3
Polar Surface Area 73.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
155-157°C dec. expand Show data source
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-P501A expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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