1,3,5-trimethoxybenzene

• ChemBase ID: 78368
• Molecular Formular: C9H12O3
• Molecular Mass: 168.18978
• Monoisotopic Mass: 168.07864424
• SMILES: O(c1cc(cc(c1)OC)OC)C
• Canonical SMILES: COc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3
• InChIKey: LKUDPHPHKOZXCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trimethoxybenzene
• IUPAC Traditional name: 1,3,5-trimethoxybenzene
• Synonyms: 1,3,5-Trimethoxybenzene; Phloroglucinol trimethyl ether; 1,3,5-Trimethoxybenzene 98%; 1,3,5-Trimethoxybenzene; 间苯三酚三甲醚; 1,3,5-三甲氧基苯

Database IDs

• CAS Number: 621-23-8
• EC Number: 210-673-4
• MDL Number: MFCD00008385
• Beilstein Number: 1307993
• PubChem SID: 162043137; 24848368
• PubChem CID: 69301

CALCULATED PROPERTIES

• 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: 17.885645 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-53 °C(lit.); 51-53°C; 51-53°C
• Boiling Point: 225°C; 255 °C(lit.); 255°C
• Flash Point: 186.8 °F; 85°C; 85°C(185°F); 86 °C

Safety Information

• Storage Warning: Harmful/Irritant
• RTECS: DC2810000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H302-H319
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99%; 95+%; 99%
• Grade: ReagentPlus®
• Linear Formula: C6H3(OCH3)3

DETAILS

Sigma Aldrich - 138827

Packaging
10, 50, 250 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

REFERENCES

• Direct dilithiation with n-BuLi/TMEDA gave, after reaction with TMS chloride, the 2,4-disilyl derivative in 85-95% yield: J. Org. Chem., 49, 4657 (1984).
• Has been used as the non-transferable group in the conjugate addition of organocuprates. (With Li dialkyl cuprates only one of the two alkyl groups is transferred, with consequent 50% maximum yield.): Chem. Lett., 745 (1988):