2-methoxy-1,4-dimethylbenzene

• ChemBase ID: 89062
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: O(c1c(ccc(c1)C)C)C
• Canonical SMILES: COc1cc(C)ccc1C
• InChI: InChI=1S/C9H12O/c1-7-4-5-8(2)9(6-7)10-3/h4-6H,1-3H3
• InChIKey: SJZAUIVYZWPNAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1,4-dimethylbenzene
• IUPAC Traditional name: 1,4-dimethyl-2-methyoxybenzene
• Synonyms: 2-Methoxy-p-xylene; 2-Methoxy-1,4-dimethylbenzene; 2,5-Dimethylanisole; 2,5-Dimethylanisole; 2,5-二甲基苯甲醚

Database IDs

• CAS Number: 1706-11-2
• EC Number: 216-943-8
• MDL Number: MFCD00008378
• Beilstein Number: 774604
• PubChem SID: 24848330; 162075948
• PubChem CID: 74350

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: 16.39171 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 189-190°C; 190 °C(lit.)
• Flash Point: 150.8 °F; 66 °C; 66°C(150°F)
• Density: 0.965; 0.965 g/mL at 25 °C(lit.)
• Refractive Index: 1.5140; n20/D 1.514(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26
• 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

Product Information

• Purity: 98%; 98+%; 99%
• Linear Formula: (CH3)2C6H3OCH3

DETAILS

Sigma Aldrich - 137480

Packaging
25, 100 g in glass bottle

REFERENCES

• For selective oxidation of the 2-methyl group to the aldehyde, see 3,4-Dimethylanisole, B22735.