4-methoxy-1-methyl-2-nitrobenzene

• ChemBase ID: 68621
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: COc1cc(c(cc1)C)[N+](=O)[O-]
• Canonical SMILES: COc1ccc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C8H9NO3/c1-6-3-4-7(12-2)5-8(6)9(10)11/h3-5H,1-2H3
• InChIKey: JBORNNNGTJSTLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-1-methyl-2-nitrobenzene
• IUPAC Traditional name: 4-methoxy-1-methyl-2-nitrobenzene
• Synonyms: 4-Methoxy-1-methyl-2-nitrobenzene; 2-Nitro-4-methoxytoluene; 3-Nitro-4-methylanisole; 4-Methyl-3-nitroanisole; 4-Methoxy-2-nitrotoluene; 4-Methyl-3-nitroanisole; 4-Methoxy-1-methyl-2-nitro-benzene; 4-甲氧基-2-硝基甲苯; 4-甲基-3-硝基苯甲醚

Database IDs

• CAS Number: 17484-36-5
• EC Number: 241-500-0
• MDL Number: MFCD00007173
• Beilstein Number: 2047309
• PubChem SID: 24885535; 162034351; 24848434
• PubChem CID: 87137

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: 16.505013 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Light Yellow Liquid
• Melting Point: 17 °C(lit.); 17°C
• Boiling Point: 266-267 °C(lit.); 266-267°C
• Flash Point: 110 °C; 230 °F
• Density: 1.207; 1.207 g/mL at 25 °C(lit.)
• Refractive Index: 1.552; n20/D 1.552(lit.); n20/D 1.554

Safety Information

• Storage Warning: Harmful; 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: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC); 95+%; 98%; 99%
• Grade: technical
• Linear Formula: CH3C6H3(NO2)OCH3

DETAILS

Sigma Aldrich - 139823

Packaging
5 g in glass bottle