1,4-dimethoxy-2-nitrobenzene

• ChemBase ID: 293989
• Molecular Formular: C8H9NO4
• Molecular Mass: 183.16136
• Monoisotopic Mass: 183.05315777
• SMILES: O=[N+](c1cc(OC)ccc1OC)[O-]
• Canonical SMILES: COc1ccc(c(c1)[N+](=O)[O-])OC
• InChI: InChI=1S/C8H9NO4/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5H,1-2H3
• InChIKey: UPTOWXNJLZJTGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethoxy-2-nitrobenzene
• IUPAC Traditional name: 1,4-dimethoxy-2-nitrobenzene
• Synonyms: 1,4-Dimethoxy-2-nitrobenzene

Database IDs

• CAS Number: 89-39-4
• MDL Number: MFCD00024211
• PubChem SID: 180679520
• PubChem CID: 66639

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5978875
• LogD (pH = 7.4): 1.5978875
• Log P: 1.5978875
• Molar Refractivity: 45.3049 cm^3
• Polarizability: 17.305021 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%