1-methoxy-2-methyl-4-nitrobenzene

• ChemBase ID: 146972
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: Cc1cc(ccc1OC)[N+](=O)[O-]
• Canonical SMILES: COc1ccc(cc1C)[N+](=O)[O-]
• InChI: InChI=1S/C8H9NO3/c1-6-5-7(9(10)11)3-4-8(6)12-2/h3-5H,1-2H3
• InChIKey: QOZMIJZYJZQOBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-2-methyl-4-nitrobenzene
• IUPAC Traditional name: 1-methoxy-2-methyl-4-nitrobenzene
• Synonyms: 2-Methyl-4-nitroanisole; 1-Methoxy-2-methyl-4-nitrobenzene; 4-Methoxy-3-methylnitrobenzene; 3-Methyl-4-methoxynitrobenzene; 2-Methoxy-5-nitrotoluene; 1-Methoxy-2-methyl-4-nitrobenzene; 2-Methyl-4-nitroanisole; 2-甲基-4-硝基苯甲醚

Database IDs

• CAS Number: 50741-92-9
• EC Number: 256-748-5
• MDL Number: MFCD07787583
• PubChem SID: 162241164; 24878250
• PubChem CID: 643520

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: 16.50414 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Off-White Solid
• Melting Point: 61-63°C; 61-64 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• 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+%; 97%
• Linear Formula: CH3C6H3(NO2)OCH3

DETAILS

Sigma Aldrich - 537837

Packaging
1, 10 g in glass bottle