1,3-dimethoxy-2-nitrobenzene

• ChemBase ID: 82987
• Molecular Formular: C8H9NO4
• Molecular Mass: 183.16136
• Monoisotopic Mass: 183.05315777
• SMILES: [N+](=O)(c1c(cccc1OC)OC)[O-]
• Canonical SMILES: COc1cccc(c1[N+](=O)[O-])OC
• InChI: InChI=1S/C8H9NO4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3
• InChIKey: MVBXGGHFJZBKFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethoxy-2-nitrobenzene
• IUPAC Traditional name: 1,3-dimethoxy-2-nitrobenzene
• Synonyms: 2,6-Dimethoxynitrobenzene 98%

Database IDs

• CAS Number: 6665-97-0
• MDL Number: MFCD00474587
• PubChem SID: 162070106
• PubChem CID: 324784

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.5978875
• LogD (pH = 7.4): 1.5978875
• Log P: 1.5978875
• Molar Refractivity: 46.3091 cm^3
• Polarizability: 17.308493 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0

PROPERTIES

Physical Property

• Melting Point: 129-133°C

Safety Information

• Storage Warning: Irritant