6-Methyl-2-nitropyridin-3-ol

HCID 84801CAS 15128-90-2

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Grundinformationen

Standard-SMILES: Cc1ccc(O)c([N+](=O)[O-])n1
InChIKey: WZMGQHIBXUAYGS-UHFFFAOYSA-N
Summenformel: C6H6N2O3
Durchschnittliche Molmasse: 154,12 g/mol
Monoisotopische Masse: 154,03784205

Namen und Bezeichner

Bevorzugter Name: 6-Methyl-2-nitropyridin-3-ol
IUPAC: 6-methyl-2-nitropyridin-3-ol
Lokaler Name: 6-Methyl-2-nitropyridin-3-ol
Englischer Name: 3-Hydroxy-6-methyl-2-nitropyridine
Summenformel: C6H6N2O3
Molmasse: 154.12

Namen und Synonyme

6-Methyl-2-nitropyridin-3-olEINECS 239-192-8WZMGQHIBXUAYGS-UHFFFAOYSA-DTXSID80164750NSC 102501RefChem:543837DTXCID9087241239-192-8InChI=1/C6H6N2O3/c1-4-2-3-5(9)6(7-4)8(10)11/h2-3,9H,1H33-Hydroxy-6-methyl-2-nitropyridine15128-90-23-Pyridinol, 6-methyl-2-nitro-

Weitere Namen anzeigen

5-hydroxy-6-nitro-2-picoline3-Hydroxy-2-nitro-6-picoline6-methyl-2-nitro-3-pyridinolate6-METHYL-2-NITRO-3-HYDROXYPYRIDINE5-HYDROXY-2-METHYL-6-NITROPYRIDINE3-HYDROXY-6-METHYL-2-NITROPYRIDINE 99%

6-Methyl-2-nitro-3-pyridinolMFCD000062596-methyl-2-nitro-pyridin-3-ol8GL62944A8NSC-102501NSC102501SCHEMBL1871242-Nitro-6-methylpyridin-3-ol

Datenbank-Bezeichner

CAS: 15128-90-2
PubChem CID: 84801
DTXSID: DTXSID80164750
UNII: 8GL62944A8
EC Number: 239-192-8
Nikkaji: J236.637A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 78,9 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 156

Physikochemische Eigenschaften

Schmelzpunkt: 106 · 106-107 °C (lit.)
Siedepunkt: 277.46 °C · 277.46°C (rough estimate)
Dichte: 1.4564 · 1.4564 (rough estimate)
Brechungsindex: 1.51 · 1.5100 (estimate)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: powder to crystal
pka: 1.01 · 1.01±0.22(Predicted)
Farbe: Light orange to Yellow to Green
BRN: 974751 · 974751
InChI: InChI=1S/C6H6N2O3/c1-4-2-3-5(9)6(7-4)8(10)11/h2-3,9H,1H3
InChIKey: WZMGQHIBXUAYGS-UHFFFAOYSA-N
SMILES: C1([N+]([O-])=O)=NC(C)=CC=C1O
CAS Datenbank: 15128 · 15128-90-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 2933399990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3-Hydroxy-6-methyl-2-nitropyridine was used in the synthesis of 3-methoxy-6-methyl-2-nitropyridine.Molecular structure and corresponding vibrational assignments of 3-hydroxy-6-methyl-2-nitropyridine have been investigated using density functional theory (DFT).