1,4-dimethoxybenzene

• ChemBase ID: 89384
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: O(c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)OC
• InChI: InChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3
• InChIKey: OHBQPCCCRFSCAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethoxybenzene
• IUPAC Traditional name: 1,4-dimethoxybenzene
• Synonyms: 1,4-Dimethoxybenzene; Dimethylhydroquinone; 1,4-Dimethoxybenzene; Hydroquinone dimethyl ether; p-Methoxyanisole; 2-Benzimidazolinone; Dimethyl ether hydroquinone; USAF AN-9; Dimethylhydroquinone ether; Quinol dimethyl ether; p-Dimethoxybenzene; p-DIMETHOXYBENZENE; 二甲基氢醌; 氢醌二甲醚; 1,4-二甲氧基苯

Database IDs

• CAS Number: 150-78-7
• EC Number: 205-771-9
• MDL Number: MFCD00008401
• Beilstein Number: 774605
• PubChem SID: 162076264; 24901038; 24878430; 24893410
• PubChem CID: 9016
• Chemspider ID: 8666
• FEMA ID: 2386
• Unique Ingredient Identifier: 24WC6T6X0G
• Wikipedia Title: 1,4-Dimethoxybenzene
• Council of Europe Number: 2059
• Flavis Number: 4.034

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: 15.359867 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: dioxane: soluble0.1 g/mL, clear; Slightly soluble in water
• Apperance: White crystals
• Melting Point: 53 - 57°C; 53-57 °C; 54.7°C; 54-56 °C; 54-56 °C(lit.); 54-56°C; 54-58°C
• Boiling Point: 210°C; 212°C; 213 °C(lit.); 213°C
• Flash Point: 125 °C; 125°C (257°F); 257 °F; 94°C(201°F)
• Auto Ignition Point: 1463 °F; 795°C (1463°F)
• Density: 1.053; 1.053 g/cm^3; 1.053 g/mL at 25 °C(lit.)
• Vapor Pressure: <1 mmHg ( 20 °C)
• Vapor Density: 4.8 (vs air)
• Viscosity: 1.04 cP at 65 °C
• Organoleptic: fennel; fatty

Safety Information

• Storage Warning: Light Sensitive
• RTECS: CZ6650000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38; 38; R36 R37 R38
• Safety Statements: 26-36; 37; S26 S37 S39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Regulation Compliance: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97.0% (GC); 98%; 99%
• Grade: Kosher; NI; purum; ReagentPlus®
• Linear Formula: C6H4(OCH3)2

DETAILS

MP Biomedicals - 05205027

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W238600

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

Sigma Aldrich - D131350

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

REFERENCES

• In contrast to the 1,3-isomer (see preceding entry), direct dilithiation with n-BuLi/TMEDA was successful, giving, with TMS chloride, the 2,5-disilyl derivative in 68% yield: J. Org. Chem., 49, 4657 (1984).
• 1,4-Dimethoxybenzene and its simple derivatives undergo anodic oxidation in methanol, to give bis-acetals of benzoquinones. For experimental details, see: Org. Synth. Coll., 6, 971 (1988). For a review of the chemistry of these bis-acetals and of the mono-acetals obtained by partial hydrolysis, see: Acc. Chem. Res., 16, 74 (1983).