1-methoxy-4-methyl-2-nitrobenzene

• ChemBase ID: 88176
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: O(c1ccc(cc1[N+](=O)[O-])C)C
• Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])C
• InChI: InChI=1S/C8H9NO3/c1-6-3-4-8(12-2)7(5-6)9(10)11/h3-5H,1-2H3
• InChIKey: LGNMURXRPLMVJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-4-methyl-2-nitrobenzene
• IUPAC Traditional name: 1-methoxy-4-methyl-2-nitrobenzene
• Synonyms: 4-Methyl-2-nitroanisole; 4-Methyl-2-nitroanisole; 4-Methoxy-3-nitrotoluene; 2-Methoxy-5-methylnitrobenzene; 1-Methoxy-4-methyl-2-nitrobenzene; 4-Methyl-2-nitroanisole 98+%; 4-甲基-2-硝基苯甲醚

Database IDs

• CAS Number: 119-10-8
• EC Number: 204-296-4
• MDL Number: MFCD00024540
• PubChem SID: 162075200; 24862822
• PubChem CID: 67058

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: 44.8871 cm^3
• Polarizability: 16.506063 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 8-9 °C(lit.); 8-9°C
• Boiling Point: 154 °C/14 mmHg(lit.); 154°C/14mm
• Flash Point: 113 °C; 113°C; 235.4 °F
• Density: 1.205; 1.205 g/mL at 25 °C(lit.)
• Refractive Index: 1.5570; n20/D 1.557(lit.)

Safety Information

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

Product Information

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

DETAILS

Sigma Aldrich - 367699

Packaging
100 mL in glass bottle