2-methoxy-1-methyl-4-nitrobenzene

• ChemBase ID: 69749
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: COc1c(ccc(c1)[N+](=O)[O-])C
• Canonical SMILES: COc1cc(ccc1C)[N+](=O)[O-]
• InChI: InChI=1S/C8H9NO3/c1-6-3-4-7(9(10)11)5-8(6)12-2/h3-5H,1-2H3
• InChIKey: WVQGZNRUEVFXKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-methyl-4-nitrobenzene
• IUPAC Traditional name: 2-methoxy-1-methyl-4-nitrobenzene
• Synonyms: 2-Methyl-5-nitroanisole; 2-Methoxy-4-nitrotoluene; 2-Methyl-5-nitroanisole; 5-硝基-2-甲基苯甲醚

Database IDs

• CAS Number: 13120-77-9
• EC Number: 236-048-6
• MDL Number: MFCD00043912
• PubChem SID: 162035474; 24852771
• PubChem CID: 83159

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.26898
• LogD (pH = 7.4): 2.26898
• Log P: 2.26898
• Molar Refractivity: 43.8829 cm^3
• Polarizability: 16.504642 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-71 °C(lit.); 69-71°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 99%
• Linear Formula: CH3C6H3(NO2)OCH3

DETAILS

Sigma Aldrich - 213187

Packaging
1, 10 g in glass bottle