3-methoxy-2-nitropyridine

• ChemBase ID: 15091
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: n1c(c(ccc1)OC)[N+](=O)[O-]
• Canonical SMILES: COc1cccnc1[N+](=O)[O-]
• InChI: InChI=1S/C6H6N2O3/c1-11-5-3-2-4-7-6(5)8(9)10/h2-4H,1H3
• InChIKey: LSXHCFSGOBFNDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-2-nitropyridine
• IUPAC Traditional name: 3-methoxy-2-nitropyridine
• Synonyms: 3-Methoxy-2-nitropyridine; 3-Methoxy-2-nitro pyridine; 3-Methoxy-2-nitropyridine; 3-Methoxy-2-nitropyridine 98%; 3-甲氧基-2-硝基吡啶

Database IDs

• CAS Number: 20265-37-6
• MDL Number: MFCD00222276
• PubChem SID: 160978398; 24879965
• PubChem CID: 556063

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1323439
• LogD (pH = 7.4): 1.1323439
• Log P: 1.1323439
• Molar Refractivity: 36.9983 cm^3
• Polarizability: 13.928339 Å^3
• Polar Surface Area: 65.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-76 °C(lit.); 73-76°C

Safety Information

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

Product Information

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

DETAILS

Sigma Aldrich - 561703

Packaging
25 g in glass bottle