Home > Compound List > Compound details
6322-56-1 molecular structure
click picture or here to close

1-(4-hydroxy-3-nitrophenyl)ethan-1-one

ChemBase ID: 44131
Molecular Formular: C8H7NO4
Molecular Mass: 181.14548
Monoisotopic Mass: 181.03750771
SMILES and InChIs

SMILES:
c1(c(cc(cc1)C(=O)C)[N+](=O)[O-])O
Canonical SMILES:
[O-][N+](=O)c1cc(ccc1O)C(=O)C
InChI:
InChI=1S/C8H7NO4/c1-5(10)6-2-3-8(11)7(4-6)9(12)13/h2-4,11H,1H3
InChIKey:
MMNKVWGVSHRIJL-UHFFFAOYSA-N

Cite this record

CBID:44131 http://www.chembase.cn/molecule-44131.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-hydroxy-3-nitrophenyl)ethan-1-one
IUPAC Traditional name
1-(4-hydroxy-3-nitrophenyl)ethanone
Synonyms
1-(4-Hydroxy-3-nitrophenyl)-1-ethanone
4'-Hydroxy-3'-nitroacetophenone
4'-Hydroxy-3'-nitroacetophenone
1-(4-hydroxy-3-nitrophenyl)ethan-1-one
4′-Hydroxy-3′-nitroacetophenone
1-(4-Hydroxy-3-nitrophenyl)ethanone
3'-Nitro-4'-hydroxyacetophenone
4-Acetyl-2-nitrophenol
4-Hydroxy-3-nitroacetophenone
1-(4-Hydroxy-3-nitrophenyl)ethanone
2-Nitro-4-acetylphenol
NSC 32113
4'-Hydroxy-3'-nitroacetophenone, >95%
4'-羟基-3'-硝基苯乙酮
4′-羟基-3′-硝基苯乙酮
CAS Number
6322-56-1
EC Number
000-000-0
MDL Number
MFCD00017002
Beilstein Number
1959078
PubChem SID
162048894
24859844
PubChem CID
138723

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.000779  H Acceptors
H Donor LogD (pH = 5.5) 0.56222147 
LogD (pH = 7.4) -0.6851312  Log P 1.1673121 
Molar Refractivity 44.7622 cm3 Polarizability 16.63043 Å3
Polar Surface Area 80.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
DMSO expand Show data source
Ethyl Acetate expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
131-133°C expand Show data source
132-135 °C(lit.) expand Show data source
132-135°C expand Show data source
133 - 135°C expand Show data source
Hydrophobicity(logP)
1.531 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
HOC6H3(NO2)COCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 330256 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle