(2,3,4-trimethoxyphenyl)methanol

• ChemBase ID: 52559
• Molecular Formular: C10H14O4
• Molecular Mass: 198.21576
• Monoisotopic Mass: 198.08920893
• SMILES: C(c1c(c(c(cc1)OC)OC)OC)O
• Canonical SMILES: OCc1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C10H14O4/c1-12-8-5-4-7(6-11)9(13-2)10(8)14-3/h4-5,11H,6H2,1-3H3
• InChIKey: DGJVVEVPKPOLEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3,4-trimethoxyphenyl)methanol
• IUPAC Traditional name: (2,3,4-trimethoxyphenyl)methanol
• Synonyms: (2,3,4-Trimethoxyphenyl)methanol; 2,3,4-Trimethoxybenzyl alcohol; 2,3,4-Trimethoxybenzyl alcohol; 1-Hydroxymethyl-2,3,4-trimethoxybenzene; 2,3,4-Trimethoxybenzenemethanol; 2,3,4-三甲氧基苯甲醇

Database IDs

• CAS Number: 71989-96-3
• EC Number: 276-270-0
• MDL Number: MFCD00004613
• PubChem SID: 162057322; 24851719
• PubChem CID: 123571

CALCULATED PROPERTIES

• Acid pKa: 14.657729
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.73288226
• LogD (pH = 7.4): 0.7328822
• Log P: 0.73288226
• Molar Refractivity: 52.2635 cm^3
• Polarizability: 20.364878 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105 °C/25 mmHg(lit.); 105°C/0.25mm
• Flash Point: >113 °C; >235.4 °F
• Density: 1.151 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.532(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; tech
• Linear Formula: (CH3O)3C6H2CH2OH

DETAILS

Sigma Aldrich - 195863

Packaging
5 g in glass bottle

Toronto Research Chemicals - T795690

2,3,4-Trimethoxybenzyl Alcohol is a trimethoxylated aromatic alcohol. 2,3,4-Trimethoxybenzyl Alcohol is an impurity of the anti-anginal drug Trimetazidine (T795610).

REFERENCES

• Medenica, M.B. et al.: J. Chrom. Sci., 46, 430 (2008)