CAS 21901-18-8 2-Hydroxy-4-methyl-3-nitropyridine (HCID 345370)

Substructure search Find similar structures

Basic information

CAS: 21901-18-8
Standard SMILES: Cc1cc[nH]c(=O)c1[N+](=O)[O-]
InChIKey: HZCWTTHQRMHIIE-UHFFFAOYSA-N
Molecular formula: C6H6N2O3
Average molar mass: 154.12 g/mol
Monoisotopic mass: 154.03784205

Names & identifiers

Preferred name: 2-Hydroxy-4-methyl-3-nitropyridine
IUPAC: 4-methyl-3-nitro-1H-pyridin-2-one
English name: 2-Hydroxy-4-methyl-3-nitropyridine
Molecular formula: C6H6N2O3
Molecular weight: 154.12

Names & synonyms

2-Hydroxy-4-methyl-3-nitropyridineDTXSID30323077RefChem:473210DTXCID30274196626-893-221901-18-84-methyl-3-nitropyridin-2-ol4-methyl-3-nitro-1H-pyridin-2-one2-Hydroxy-3-nitro-4-picoline4-methyl-3-nitropyridin-2(1h)-one4-Methyl-3-nitro-2-pyridone4-methyl-3-nitro-1,2-dihydropyridin-2-one

Show more names

-3-nitropyridineHydroxymethylnitropyridine2-HYDROXY-4-METHYLNITROPYRIDINE4-Methyl-3-Nitro-2(1H)-Pyridinone-Hydroxy-4-methyl-3-nitropyridine

MFCD000106894-Methyl-3-nitro-2-pyridinone4-Methyl-3-nitro-2-pyridinol2-Hydroxy-3-nitro-4-methylpyridineMFCD00955770CS-W008349SY0211942-Hydroxy-4-methyl-3-nitropyridine, 98%

Database identifiers

CAS: 21901-18-8
PubChem CID: 345370
DTXSID: DTXSID30323077
EC Number: 626-893-2
Nikkaji: J1.577.681A

Properties

Computed structural properties

XLogP: 0.2
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: 229 · 229-232 °C(lit.)
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.: Store at room temperature
solubility: soluble in Dimethylformamide
pka: 8.4 · 8.40±0.10(Predicted)
form: Crystalline Solid
color: Pale yellow
BRN: 139125 · 139125
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
SMILES: C1(=O)NC=CC(C)=C1[N+]([O-])=O
CAS DataBase Reference: 21901 · 21901-18-8(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.