6-methyl-2-nitropyridin-3-ol

• ChemBase ID: 77829
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 15128-90-2
• EC Number: 239-192-8
• MDL Number: MFCD00006259
• Beilstein Number: 974751
• PubChem SID: 162042682; 24853818
• PubChem CID: 84801

CALCULATED PROPERTIES

• Acid pKa: 6.454225
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0733018
• LogD (pH = 7.4): 0.21438791
• Log P: 1.1178199
• Molar Refractivity: 37.1075 cm^3
• Polarizability: 13.792159 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-108°C; 106-107 °C(lit.); 106-107°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%; 99%
• Empirical Formula (Hill Notation): C6H6N2O3

DETAILS

Sigma Aldrich - 232742

Packaging
10, 50 g in glass bottle