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15128-90-2 molecular structure
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6-methyl-2-nitropyridin-3-ol

ChemBase ID: 77829
Molecular Formular: C6H6N2O3
Molecular Mass: 154.12344
Monoisotopic Mass: 154.03784206
SMILES and InChIs

SMILES:
n1c(c(ccc1C)O)[N+](=O)[O-]
Canonical SMILES:
Cc1ccc(c(n1)[N+](=O)[O-])O
InChI:
InChI=1S/C6H6N2O3/c1-4-2-3-5(9)6(7-4)8(10)11/h2-3,9H,1H3
InChIKey:
WZMGQHIBXUAYGS-UHFFFAOYSA-N

Cite this record

CBID:77829 http://www.chembase.cn/molecule-77829.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methyl-2-nitropyridin-3-ol
IUPAC Traditional name
6-methyl-2-nitropyridin-3-ol
Synonyms
5-Hydroxy-6-nitro-2-picoline
6-Methyl-2-nitro-3-pyridinol
3-Hydroxy-6-methyl-2-nitropyridine
6-Methyl-2-nitropyridin-3-ol
3-Hydroxy-6-methyl-2-nitropyridine
6-methyl-2-nitropyridin-3-ol
6-甲基-2-硝基-3-吡啶醇
3-羟基-6-甲基-2-硝基吡啶
CAS Number
15128-90-2
EC Number
239-192-8
MDL Number
MFCD00006259
Beilstein Number
974751
PubChem SID
24853818
162042682
PubChem CID
84801

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.454225  H Acceptors
H Donor LogD (pH = 5.5) 1.0733018 
LogD (pH = 7.4) 0.21438791  Log P 1.1178199 
Molar Refractivity 37.1075 cm3 Polarizability 13.792159 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
105-108°C expand Show data source
106-107 °C(lit.) expand Show data source
106-107°C expand Show data source
Storage Warning
Irritant 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
26-37 expand Show data source
26-37/39 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
97% expand Show data source
98% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C6H6N2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 232742 external link
Packaging
10, 50 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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