1-methoxy-2,3-dimethyl-4-nitrobenzene

• ChemBase ID: 91101
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: O(c1c(c(c(cc1)[N+](=O)[O-])C)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)[N+](=O)[O-]
• InChI: InChI=1S/C9H11NO3/c1-6-7(2)9(13-3)5-4-8(6)10(11)12/h4-5H,1-3H3
• InChIKey: DUBFMQLUMHKYOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-2,3-dimethyl-4-nitrobenzene
• IUPAC Traditional name: 1-methoxy-2,3-dimethyl-4-nitrobenzene
• Synonyms: 2,3-Dimethyl-4-nitroanisole; 2,3-Dimethyl-4-nitroanisole; 1-Methoxy-2,3-dimethyl-4-nitrobenzene; 2,3-二甲基-4-硝基苯甲醚

Database IDs

• CAS Number: 81029-03-0
• EC Number: 279-674-5
• MDL Number: MFCD00007163
• PubChem SID: 24852578; 162077805
• PubChem CID: 596465

CALCULATED PROPERTIES

• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7824016
• LogD (pH = 7.4): 2.7824016
• Log P: 2.7824016
• Molar Refractivity: 48.9241 cm^3
• Polarizability: 18.262424 Å^3

PROPERTIES

Physical Property

• Melting Point: 70-73 °C(lit.); 70-73°C

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3

Product Information

• Purity: 95%; 95+%
• Linear Formula: O2NC6H2(CH3)2OCH3

DETAILS

Sigma Aldrich - 209570

Packaging
10 g in poly bottle