1,2-dimethoxy-4-methyl-5-nitrobenzene

• ChemBase ID: 8396
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: c1c(c(cc(c1C)[N+](=O)[O-])OC)OC
• Canonical SMILES: COc1cc([N+](=O)[O-])c(cc1OC)C
• InChI: InChI=1S/C9H11NO4/c1-6-4-8(13-2)9(14-3)5-7(6)10(11)12/h4-5H,1-3H3
• InChIKey: BNJRARLHTLUQCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethoxy-4-methyl-5-nitrobenzene
• IUPAC Traditional name: 1,2-dimethoxy-4-methyl-5-nitrobenzene
• Synonyms: 4,5-Dimethoxy-2-nitrotoluene

Database IDs

• CAS Number: 7509-11-7
• MDL Number: MFCD00060708
• PubChem SID: 160971703
• PubChem CID: 139040

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1113088
• LogD (pH = 7.4): 2.1113088
• Log P: 2.1113088
• Molar Refractivity: 51.3503 cm^3
• Polarizability: 19.05673 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-120°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%