3-methyl-4-nitropyridin-1-ium-1-olate

• ChemBase ID: 6991
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: c1[n+](ccc(c1C)[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][n+]1ccc(c(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C6H6N2O3/c1-5-4-7(9)3-2-6(5)8(10)11/h2-4H,1H3
• InChIKey: SSOURMYKACOBIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-nitropyridin-1-ium-1-olate
• IUPAC Traditional name: 3-methyl-4-nitropyridin-1-ium-1-olate
• Synonyms: 3-methyl-4-nitro-1-oxidopyridin-1-ium; 4-Nitro-3-picoline-N-oxide; 3-Methyl-4-nitropyridine 1-oxide; 4-Nitro-3-picoline N-oxide; 4-Nitro-3-picoline N-oxide; 3-Methyl-4-nitropyridine N-oxide 99%; 3-Methyl-4-nitropyridine N-oxide; 4-NITRO-3-PICOLINE N-OXIDE; 4-硝基-3-甲基吡啶 N-氧化物

Database IDs

• CAS Number: 1074-98-2
• EC Number: 214-050-8
• MDL Number: MFCD00014626
• Beilstein Number: 140157
• PubChem SID: 160970298; 24863055
• PubChem CID: 70633

CALCULATED PROPERTIES

• Acid pKa: 18.900663
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.05117974
• LogD (pH = 7.4): -0.051177982
• Log P: -0.05117796
• Molar Refractivity: 38.5751 cm^3
• Polarizability: 13.650584 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-135°C; 134-138°C; 136-138 °C(lit.); 136-138°C; 137 - 138°C
• Hydrophobicity(logP): 0.202

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Carcinogenic
• RTECS: UT5775000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38-40; 20/21/22-68; R:22
• Safety Statements: 22-26-36; 36/37; S:36/37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335-H351; H311-H302-H332-H341
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280H
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 370061

Features and Benefits
NLO material
Packaging
1, 5 g in glass bottle