1,2-dimethoxy-3-methylbenzene

• ChemBase ID: 151226
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: Cc1cccc(c1OC)OC
• Canonical SMILES: COc1c(OC)cccc1C
• InChI: InChI=1S/C9H12O2/c1-7-5-4-6-8(10-2)9(7)11-3/h4-6H,1-3H3
• InChIKey: WMXFNCKPYCAIQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethoxy-3-methylbenzene
• IUPAC Traditional name: 1,2-dimethoxy-3-methyl-benzene
• Synonyms: 3-Methylveratrole; 2,3-Dimethoxytoluene; 1,2-Dimethoxy-3-methylbenzene; 3-甲基藜芦醚; 2,3-二甲氧基甲苯

Database IDs

• CAS Number: 4463-33-6
• EC Number: 224-726-4
• MDL Number: MFCD00008379
• Beilstein Number: 1940962
• PubChem SID: 24847246; 162245382
• PubChem CID: 78215

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1713247
• LogD (pH = 7.4): 2.1713247
• Log P: 2.1713247
• Molar Refractivity: 44.0256 cm^3
• Polarizability: 17.128267 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 202-203 °C(lit.); 202-203°C
• Flash Point: 186.8 °F; 85°C(185°F); 86 °C
• Density: 1.024; 1.025 g/mL at 25 °C(lit.)
• Refractive Index: 1.5140; n20/D 1.514(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: 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+%; 98+%; 99%
• Linear Formula: CH3C6H3(OCH3)2

DETAILS

Sigma Aldrich - 115878

Packaging
25 g in glass bottle