4-methoxy-1,2-dimethylbenzene

• ChemBase ID: 79246
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: O(c1cc(c(cc1)C)C)C
• Canonical SMILES: COc1ccc(c(c1)C)C
• InChI: InChI=1S/C9H12O/c1-7-4-5-9(10-3)6-8(7)2/h4-6H,1-3H3
• InChIKey: LVUBSVWMOWKPDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-1,2-dimethylbenzene
• IUPAC Traditional name: 4-methoxy-1,2-dimethyl-benzene
• Synonyms: 4-Methoxy-o-xylene; 3,4-Dimethylanisole; 3,4-Dimethylanisole; 3,4-二甲基苯甲醚

Database IDs

• CAS Number: 4685-47-6
• EC Number: 225-142-2
• MDL Number: MFCD00008396
• Beilstein Number: 2040907
• PubChem SID: 162044009; 24848331
• PubChem CID: 78411

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: 16.390463 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 200-201 °C(lit.); 200-201°C; 200-201°C
• Flash Point: 168.8 °F; 75°C(167°F); 76 °C; 76°C
• Density: 0.974; 0.974 g/mL at 25 °C(lit.); 0.975
• Refractive Index: 1.5175; n20/D 1.517(lit.)

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H227; H302-H315-H318-H335
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A; P261-P280-P305 + P351 + P338
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: 99%
• Linear Formula: (CH3)2C6H3OCH3

DETAILS

Sigma Aldrich - 137499

Packaging
50, 250 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).