4-methyl-3-nitropyridine

• ChemBase ID: 22225
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: [N+](=O)(c1c(ccnc1)C)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnccc1C
• InChI: InChI=1S/C6H6N2O2/c1-5-2-3-7-4-6(5)8(9)10/h2-4H,1H3
• InChIKey: JLNRJMGYBKMDGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-nitropyridine
• IUPAC Traditional name: 4-methyl-3-nitropyridine
• Synonyms: 4-Methyl-3-nitropyridine; 4-Methyl-3-nitropyridine; 4-甲基-3-硝基吡啶; 3-硝基-4-甲基吡啶

Database IDs

• CAS Number: 5832-44-0
• MDL Number: MFCD00051829
• Beilstein Number: 118796
• PubChem SID: 24877898; 160985532
• PubChem CID: 521828

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2089516
• LogD (pH = 7.4): 1.2089787
• Log P: 1.208979
• Molar Refractivity: 35.2628 cm^3
• Polarizability: 13.106691 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 18-22°C; 18-22°C; 24-28 °C; 24-28°C
• Boiling Point: 238 °C; 238°C; 76-77°C/1mm
• Flash Point: 108 °C; 108°C; 108°C(226°F); 226.4 °F
• Density: 1.228; 1.228 g/mL at 25 °C; 1.23
• Refractive Index: 1.5420; 1.5460; 1.549; n20/D 1.549

Safety Information

• Storage Warning: Harmful; TOXIC
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38; 22-37/38-41
• Safety Statements: 26-36/37; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H311-H302-H332-H315-H319
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H6N2O2

DETAILS

Sigma Aldrich - 532592

Packaging
1, 5 g in glass bottle