2-(4-methoxyphenyl)-5-nitropyridine

• ChemBase ID: 41243
• Molecular Formular: C12H10N2O3
• Molecular Mass: 230.2194
• Monoisotopic Mass: 230.06914219
• SMILES: c1(cnc(cc1)c1ccc(cc1)OC)[N+](=O)[O-]
• Canonical SMILES: COc1ccc(cc1)c1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C12H10N2O3/c1-17-11-5-2-9(3-6-11)12-7-4-10(8-13-12)14(15)16/h2-8H,1H3
• InChIKey: AQFGZIXPQOUSHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-5-nitropyridine
• IUPAC Traditional name: 2-(4-methoxyphenyl)-5-nitropyridine
• Synonyms: 2-(4-Methoxyphenyl)-5-nitropyridine

Database IDs

• CAS Number: 131941-25-8
• MDL Number: MFCD06200960
• PubChem SID: 162046006
• PubChem CID: 2763869

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5709572
• LogD (pH = 7.4): 2.570962
• Log P: 2.570962
• Molar Refractivity: 62.4532 cm^3
• Polarizability: 24.751541 Å^3
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 135 °C; 132-135°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%