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66108-30-3 molecular structure
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1-(2-hydroxy-5-methyl-3-nitrophenyl)ethan-1-one

ChemBase ID: 147283
Molecular Formular: C9H9NO4
Molecular Mass: 195.17206
Monoisotopic Mass: 195.05315777
SMILES and InChIs

SMILES:
Cc1cc(c(c(c1)[N+](=O)[O-])O)C(=O)C
Canonical SMILES:
Cc1cc([N+](=O)[O-])c(c(c1)C(=O)C)O
InChI:
InChI=1S/C9H9NO4/c1-5-3-7(6(2)11)9(12)8(4-5)10(13)14/h3-4,12H,1-2H3
InChIKey:
XSHQMMIEZHWNAK-UHFFFAOYSA-N

Cite this record

CBID:147283 http://www.chembase.cn/molecule-147283.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-hydroxy-5-methyl-3-nitrophenyl)ethan-1-one
IUPAC Traditional name
1-(2-hydroxy-5-methyl-3-nitrophenyl)ethanone
Synonyms
2′-Hydroxy-5′-methyl-3′-nitroacetophenone
2'-Hydroxy-5'-methyl-3'-nitroacetophenone
2′-羟基-5′-甲基-3′-硝基苯乙酮
2'-羟基-5'-甲基-3'-硝基苯乙酮
CAS Number
66108-30-3
MDL Number
MFCD00192216
PubChem SID
162241473
24866032
PubChem CID
736162

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 736162 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.830292  H Acceptors
H Donor LogD (pH = 5.5) 2.3111014 
LogD (pH = 7.4) 1.6736388  Log P 2.3307335 
Molar Refractivity 49.8034 cm3 Polarizability 18.381058 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)
Melting Point
133-136 °C(lit.) expand Show data source
133-136°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
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
99% expand Show data source
Linear Formula
HOC6H2(CH3)(NO2)COCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 415766 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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