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21901-34-8 molecular structure
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3-methyl-5-nitropyridin-2-ol

ChemBase ID: 67864
Molecular Formular: C6H6N2O3
Molecular Mass: 154.12344
Monoisotopic Mass: 154.03784206
SMILES and InChIs

SMILES:
c1(c(cc(cn1)[N+](=O)[O-])C)O
Canonical SMILES:
[O-][N+](=O)c1cnc(c(c1)C)O
InChI:
InChI=1S/C6H6N2O3/c1-4-2-5(8(10)11)3-7-6(4)9/h2-3H,1H3,(H,7,9)
InChIKey:
FPTYZBDNBMVYCL-UHFFFAOYSA-N

Cite this record

CBID:67864 http://www.chembase.cn/molecule-67864.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-5-nitropyridin-2-ol
IUPAC Traditional name
3-methyl-5-nitropyridin-2-ol
Synonyms
2-Hydroxy-3-methyl-5-nitropyridine
3-Methyl-5-nitro-2-pyridinol
2-Hydroxy-3-methyl-5-nitropyridine
3-methyl-5-nitropyridin-2-ol
2-Hydroxy-5-nitro-3-picoline
2-羟基-3-甲基-5-硝基吡啶
CAS Number
21901-34-8
EC Number
244-647-9
MDL Number
MFCD00238863
MFCD03095073
Beilstein Number
126949
PubChem SID
162033599
PubChem CID
89097

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.432672  H Acceptors
H Donor LogD (pH = 5.5) 1.4998211 
LogD (pH = 7.4) 1.495914  Log P 1.4998711 
Molar Refractivity 37.5572 cm3 Polarizability 13.784713 Å3
Polar Surface Area 76.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
228-231°C expand Show data source
228-232 °C expand Show data source
Hydrophobicity(logP)
1.401 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) 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
22-37/38-41 expand Show data source
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
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H6N2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 736953 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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