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21901-18-8 molecular structure
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4-methyl-3-nitropyridin-2-ol

ChemBase ID: 67987
Molecular Formular: C6H6N2O3
Molecular Mass: 154.12344
Monoisotopic Mass: 154.03784206
SMILES and InChIs

SMILES:
c1(c(c(ccn1)C)[N+](=O)[O-])O
Canonical SMILES:
[O-][N+](=O)c1c(C)ccnc1O
InChI:
InChI=1S/C6H6N2O3/c1-4-2-3-7-6(9)5(4)8(10)11/h2-3H,1H3,(H,7,9)
InChIKey:
HZCWTTHQRMHIIE-UHFFFAOYSA-N

Cite this record

CBID:67987 http://www.chembase.cn/molecule-67987.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-3-nitropyridin-2-ol
IUPAC Traditional name
4-methyl-3-nitropyridin-2-ol
Synonyms
4-Methyl-3-nitro-2-pyridone
2-Hydroxy-4-methyl-3-nitropyridine
2-Hydroxy-4-methyl-3-nitropyridine
4-Methyl-3-nitropyridin-2-ol
2-羟基-3-硝基-4-甲基吡啶
2-羟基-4-甲基-3-硝基吡啶
CAS Number
21901-18-8
MDL Number
MFCD00010689
Beilstein Number
139125
PubChem SID
24857427
162033719
PubChem CID
345370

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.737065  H Acceptors
H Donor LogD (pH = 5.5) 1.4996237 
LogD (pH = 7.4) 1.4806656  Log P 1.4998711 
Molar Refractivity 37.5572 cm3 Polarizability 13.786487 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
229-232 °C expand Show data source
229-232 °C(lit.) expand Show data source
229-232°C 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
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
TSCA Listed
false 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C6H6N2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 290114 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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