CAS 28489-45-4 2-Hydroxy-6-methyl-5-nitropyridine (HCID 543053)

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Basic information

CAS: 28489-45-4
Standard SMILES: Cc1[nH]c(=O)ccc1[N+](=O)[O-]
InChIKey: AJDDHNXZBGZBJN-UHFFFAOYSA-N
Molecular formula: C6H6N2O3
Average molar mass: 154.12 g/mol
Monoisotopic mass: 154.03784206

Names & identifiers

Preferred name: 2-Hydroxy-6-methyl-5-nitropyridine
IUPAC: 6-methyl-5-nitro-1H-pyridin-2-one
English name: 2-Hydroxy-6-methyl-5-nitropyridine
Molecular formula: C6H6N2O3
Molecular weight: 154.12

Names & synonyms

2-Hydroxy-6-methyl-5-nitropyridineRefChem:473317640-489-328489-45-46-Methyl-5-nitropyridin-2-ol6-Hydroxy-3-nitro-2-picoline6-Hydroxy-2-methyl-3-nitropyridine6-methyl-5-nitro-1H-pyridin-2-one2(1H)-Pyridinone, 6-methyl-5-nitro-MFCD000920106-Methyl-5-nitropyridin-2(1H)-one6-methyl-5-nitro-pyridin-2-ol

Show more names

2-Hydroxy-6-methyL6-Methyl-5-nitro-2-pyridone6-METHYL-5-NITRO-2-PYRIDINOL2-Hydorxy-5-Nitro-6-Picoline2-HYDROXY-5-NITRO-6-PICOLINEand6-HYDROXY-3-NITRO-2-PICOLINE6-Hydroxy-3-nitro-2-picoline,98%

6-Methyl-5-nitro-2(1h)-pyridinoneSCHEMBL952538STL365542AKOS000417362AC-5402GS-3407EN300-854016-methyl-5-nitro-1,2-dihydropyridin-2-one

Database identifiers

CAS: 28489-45-4
PubChem CID: 543053
DTXSID: DTXSID00337484

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 74.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 272

Physicochemical properties

Melting point: 230 · 230-232 °C
Boiling point: 277.46 °C · 277.46°C (rough estimate)
Density: 1.4564 · 1.4564 (rough estimate)
refractive index: 1.51 · 1.5100 (estimate)
storage temp.: Inert atmosphere,Room Temperature
solubility: soluble in Dimethylformamide
pka: 8.16 · 8.16±0.10(Predicted)
form: Crystalline Powder
color: Light brown to brown
InChI: InChI=1S/C6H6N2O3/c1-4-5(8(10)11)2-3-6(9)7-4/h2-3H,1H3,(H,7,9)
InChIKey: AJDDHNXZBGZBJN-UHFFFAOYSA-N
SMILES: C1(=O)NC(C)=C([N+]([O-])=O)C=C1
CAS DataBase Reference: 28489 · 28489-45-4(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (17.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 35 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (17.1%)

Safety data

hs_code: 29333990
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 37/39-26
Hazard statements: H315-H319-H302-H335
Precautionary statements: P301+P312+P330-P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications

Uses2-Hydroxy-6-methyl-5-nitropyridine is a versatile building block that can be used to create a range of compounds, such as 3-Amino-2-methylpyridine, 6-Chloro-2-methyl-3-nitropyridine, etc.