6-methyl-3-nitropyridin-2-ol

• ChemBase ID: 71093
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: c1(c(ccc(n1)C)[N+](=O)[O-])O
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1O)C
• InChI: InChI=1S/C6H6N2O3/c1-4-2-3-5(8(10)11)6(9)7-4/h2-3H,1H3,(H,7,9)
• InChIKey: YVYDGIGILRUPED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3-nitropyridin-2-ol
• IUPAC Traditional name: 6-methyl-3-nitropyridin-2-ol
• Synonyms: 2-Hydroxy-6-methyl-3-nitropyridine; 6-Hydroxy-5-nitro-2-picoline; 2-Hydroxy-6-methyl-3-nitropyridine; 6-methyl-3-nitropyridin-2-ol; 6-羟基-5-硝基-2-甲基吡啶; 2-羟基-6-甲基-3-硝基吡啶

Database IDs

• CAS Number: 39745-39-6
• MDL Number: MFCD03001414
• PubChem SID: 162036798
• PubChem CID: 543029

CALCULATED PROPERTIES

• Acid pKa: 8.740192
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1175743
• LogD (pH = 7.4): 1.0987489
• Log P: 1.1178199
• Molar Refractivity: 37.1075 cm^3
• Polarizability: 13.786689 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222-226 °C
• Hydrophobicity(logP): 1.451

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H6N2O3

DETAILS

Sigma Aldrich - 665835

Packaging
1, 5 g in glass bottle