1-methoxy-2,3-dimethylbenzene

• ChemBase ID: 150710
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: Cc1cccc(c1C)OC
• Canonical SMILES: COc1cccc(c1C)C
• InChI: InChI=1S/C9H12O/c1-7-5-4-6-9(10-3)8(7)2/h4-6H,1-3H3
• InChIKey: BLMBNEVGYRXFNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-2,3-dimethylbenzene
• IUPAC Traditional name: 2,3-dimethylanisole
• Synonyms: 2,3-Dimethylanisole; 3-Methoxy-o-xylene; 2,3-Dimethylanisole; 1-Methoxy-2,3-dimethylbenzene; 2,3-二甲基苯甲醚

Database IDs

• CAS Number: 2944-49-2
• EC Number: 220-948-0
• MDL Number: MFCD00008376
• Beilstein Number: 1859736
• PubChem SID: 162244871; 24848328
• PubChem CID: 76269

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8424172
• LogD (pH = 7.4): 2.8424172
• Log P: 2.8424172
• Molar Refractivity: 42.6036 cm^3
• Polarizability: 16.391954 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29 °C(lit.); 29°C
• Boiling Point: 195 °C(lit.); 195°C
• Flash Point: 110 °C; 230 °F; 67°C(152°F)
• Density: 0.984; 0.984 g/mL at 25 °C(lit.)
• Refractive Index: 1.5200; n20/D 1.52(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H227; H315-H319-H335
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 97%
• Linear Formula: (CH3)2C6H3OCH3

DETAILS

Sigma Aldrich - 137464

Packaging
25, 100 g in glass bottle

REFERENCES

• Methyl groups o- or p- to alkoxy groups can be selectively oxidized to the aldehyde by potassium peroxydisulfate in the presence of Cu(II): Synthesis, 723 (1987).