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64611-67-2 molecular structure
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2-hydroxy-1-(4-nitrophenyl)ethan-1-one

ChemBase ID: 41937
Molecular Formular: C8H7NO4
Molecular Mass: 181.14548
Monoisotopic Mass: 181.03750771
SMILES and InChIs

SMILES:
c1c(ccc(c1)C(=O)CO)[N+](=O)[O-]
Canonical SMILES:
OCC(=O)c1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C8H7NO4/c10-5-8(11)6-1-3-7(4-2-6)9(12)13/h1-4,10H,5H2
InChIKey:
DRGHCHSDUDQWHJ-UHFFFAOYSA-N

Cite this record

CBID:41937 http://www.chembase.cn/molecule-41937.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-1-(4-nitrophenyl)ethan-1-one
IUPAC Traditional name
2-hydroxy-1-(4-nitrophenyl)ethanone
Synonyms
2-Hydroxy-1-(4-nitrophenyl)-1-ethanone
CAS Number
64611-67-2
MDL Number
MFCD00599385
PubChem SID
162046700
PubChem CID
317552

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 317552 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.718466  H Acceptors
H Donor LogD (pH = 5.5) 0.6536295 
LogD (pH = 7.4) 0.65362924  Log P 0.6536295 
Molar Refractivity 45.4877 cm3 Polarizability 16.641043 Å3
Polar Surface Area 83.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
140 - 143 °C expand Show data source
140-143°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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