1,4-dimethoxy-2-methylbenzene

• ChemBase ID: 146665
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: Cc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)C)OC
• InChI: InChI=1S/C9H12O2/c1-7-6-8(10-2)4-5-9(7)11-3/h4-6H,1-3H3
• InChIKey: IQISOVKPFBLQIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethoxy-2-methylbenzene
• IUPAC Traditional name: 1,4-dimethoxy-2-methylbenzene
• Synonyms: 2,5-Dimethoxytoluene; 1,4-Dimethoxy-2-methylbenzene; 2,5-二甲氧基甲苯

Database IDs

• CAS Number: 24599-58-4
• EC Number: 246-343-1
• MDL Number: MFCD00041901
• PubChem SID: 162240858; 24866482
• PubChem CID: 90552

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: 17.125847 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 19-21°C
• Boiling Point: 218-220 °C/751 mmHg(lit.); 220°C
• Flash Point: 102 °C; 102°C(216°F); 215.6 °F
• Density: 1.049 g/mL at 25 °C(lit.); 1.050
• Refractive Index: 1.5240; n20/D 1.522(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 38
• Safety Statements: 26-36; 37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P264-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%; 98+%; 99%
• Linear Formula: CH3C6H3(OCH3)2

DETAILS

Sigma Aldrich - 423262

Packaging
10 g in glass bottle