1,2,4-trimethoxybenzene

• ChemBase ID: 69973
• Molecular Formular: C9H12O3
• Molecular Mass: 168.18978
• Monoisotopic Mass: 168.07864424
• SMILES: c1(c(cc(cc1)OC)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C9H12O3/c1-10-7-4-5-8(11-2)9(6-7)12-3/h4-6H,1-3H3
• InChIKey: AGIQIOSHSMJYJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-trimethoxybenzene
• IUPAC Traditional name: 1,2,4-trimethoxybenzene
• Synonyms: Hydroxyhydroquinone trimethyl ether; 1,2,4-Trimethoxybenzene; 1,2,4-Trimethoxybenzene 97%; 1,2,4-Trimethoxybenzene; HYDROXYHYDROQUINONE TRIMETHYL ETHER; 羟基氢醌三甲醚; 1,2,4-三甲氧基苯

Database IDs

• CAS Number: 135-77-3
• EC Number: 205-219-7
• MDL Number: MFCD00008360
• Beilstein Number: 2047579
• Merck Index: 141073
• PubChem SID: 24900410; 162035698
• PubChem CID: 67284

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.500232
• LogD (pH = 7.4): 1.500232
• Log P: 1.500232
• Molar Refractivity: 45.4476 cm^3
• Polarizability: 17.886217 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Boiling Point: 247 °C(lit.); 247°C; 99-100°C/0.2mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.126 g/mL at 25 °C(lit.); 1.128; 1.13 g/ml
• Refractive Index: 1.533; 1.5330; n20/D 1.533(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: DC2770000
• German water hazard class: 3
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39
• TSCA Listed: false; 是
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95+%; 96%; 97%; 98%; 99%
• Linear Formula: C6H3(OCH3)3

DETAILS

MP Biomedicals - 05205570

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02157062

Purity: 98%
1 ml = approx. 1.13 g

Sigma Aldrich - T68802

Packaging
25, 100 g in glass bottle

REFERENCES

• In contrast to 1,3-Dimethoxybenzene, A13380, direct dilithiation with n-BuLi + TMEDA was feasible, giving, after reaction with TMS chloride, the 2,6-disilyl derivative as the major product in 55% yield: J. Org. Chem., 49, 4657 (1984).