4-methyl-5-nitropyridin-2-ol

• ChemBase ID: 22350
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: c1(cnc(cc1C)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc(cc1C)O
• InChI: InChI=1S/C6H6N2O3/c1-4-2-6(9)7-3-5(4)8(10)11/h2-3H,1H3,(H,7,9)
• InChIKey: AIEHUZHKFUNHCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-nitropyridin-2-ol
• IUPAC Traditional name: 4-methyl-5-nitropyridin-2-ol
• Synonyms: 2-Hydroxy-4-methyl-5-nitropyridine; 4-Methyl-5-nitro-2-pyridinol; 2-Hydroxy-4-methyl-5-nitropyridine; 2-Hydroxy-5-nitro-4-picoline; 4-甲基-5-硝基-2-吡啶醇; 2-羟基-4-甲基-5-硝基吡啶

Database IDs

• CAS Number: 21901-41-7
• MDL Number: MFCD00010690
• Beilstein Number: 136900
• PubChem SID: 160985657; 24857426
• PubChem CID: 345371

CALCULATED PROPERTIES

• Acid pKa: 9.082987
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4997592
• LogD (pH = 7.4): 1.4910761
• Log P: 1.4998711
• Molar Refractivity: 37.5572 cm^3
• Polarizability: 13.783624 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: yellow to brown powder
• Melting Point: 186-189°C; 186-190 °C(lit.); 188-190°C; 188-190°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; 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%
• Empirical Formula (Hill Notation): C6H6N2O3

DETAILS

Sigma Aldrich - 290106

Packaging
5 g in glass bottle