1,2-dimethoxybenzene

• ChemBase ID: 70108
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: c1(c(cccc1)OC)OC
• Canonical SMILES: COc1ccccc1OC
• InChI: InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3
• InChIKey: ABDKAPXRBAPSQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethoxybenzene
• IUPAC Traditional name: veratrole
• Synonyms: 1,2-Dimethoxybenzene; Veratrole; Catechol dimethyl ether; Veratrole; 1,2-Dimethoxybenzene; 1,2-Dimethoxybenzene; VERATROLE; o-dimethoxybenzene; pyrocatechol dimethyl ether; 藜芦醚; 邻苯二酚二甲醚; 1,2-二甲氧基苯; 藜芦醚

Database IDs

• CAS Number: 91-16-7
• EC Number: 202-045-3
• MDL Number: MFCD00008357
• Beilstein Number: 1364621
• Merck Index: 149956
• PubChem SID: 24890065; 24901886; 162035833; 24848455
• PubChem CID: 7043
• CHEBI ID: 59114
• Chemspider ID: 13861009
• FEMA ID: 3799
• Unique Ingredient Identifier: 61WJZ2Q41I
• Wikipedia Title: 1,2-Dimethoxybenzene
• Council of Europe Number: 10320
• Flavis Number: 4.062

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6579033
• LogD (pH = 7.4): 1.6579033
• Log P: 1.6579033
• Molar Refractivity: 38.9844 cm^3
• Polarizability: 15.362323 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 15 °C(lit.); 15°C; 21-23°C; 22-23 °C; 22–23 °C
• Boiling Point: 206-207 °C(lit.); 206-207°C; 206–207 °C; 206-207°C
• Flash Point: 161.6 °F; 72 °C; 87.2°C; 87°C(188°F)
• Density: 1.08 g/ml; 1.084; 1.084 g/cm3; 1.084 g/mL at 25 °C(lit.)
• Refractive Index: 1.5330; n20/D 1.533(lit.); n20/D 1.534
• Organoleptic: creamy; vanilla

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT
• RTECS: CZ6475000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22; R:22
• Safety Statements: 36; S:36/37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• NFPA704:
  

  2

  2
• GHS Hazard statements: H302; H302-H227
• GHS Precautionary statements: P210-P280-P264-P301+P312-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99%; ≥99.0% (GC); 95+%; 98%; 99%
• Grade: puriss.; ReagentPlus®
• Linear Formula: C6H4(OCH3)2

DETAILS

MP Biomedicals - 02158290

1 ml = approx. 1.08 g

Sigma Aldrich - 140155

Packaging
1 kg in glass bottle
100, 500 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - W379905

Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in poly drum

REFERENCES

• In contrast to 1,3-Dimethoxybenzene, A13380, direct dilithiation with n-BuLi + TMEDA is feasible, giving, after reaction with TMS chloride, the 3,6-disilyl derivative as the major product in 50-60% yield: J. Org. Chem., 49, 4657 (1984).