3,4,5-trimethoxybenzoic acid

• ChemBase ID: 76440
• Molecular Formular: C10H12O5
• Molecular Mass: 212.19928
• Monoisotopic Mass: 212.06847348
• SMILES: OC(=O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)O
• InChI: InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)
• InChIKey: SJSOFNCYXJUNBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trimethoxybenzoic acid
• IUPAC Traditional name: 3,4,5-trimethoxybenzoic acid
• Synonyms: Trimethylgallic acid; 3,4,5-Trimethoxybenzoic acid; Eudesmic Acid; NSC 2525; Eudesmic acid; 3,4,5-Trimethoxybenzoic acid; Tri-O-methylgallic acid; Eudesmic acid; Gallic acid trimethyl ether; 3,4,5-Trimethoxybenzoic acid; 五倍子酸三甲醚; 没食子酸三甲醚; 3,4,5-三甲氧基苯甲酸

Database IDs

• CAS Number: 573-11-5; 118-41-2
• EC Number: 204-248-2
• MDL Number: MFCD00002501
• Beilstein Number: 884655
• PubChem SID: 162041344; 24900412; 24889620
• PubChem CID: 8357
• Wikipedia Title: Eudesmic_acid

CALCULATED PROPERTIES

• Acid pKa: 3.9186575
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.42990214
• LogD (pH = 7.4): -2.0460372
• Log P: 1.157815
• Molar Refractivity: 52.7038 cm^3
• Polarizability: 20.29815 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 168-170 °C; 168-171 °C(lit.); 168-171°C; 168-171°C
• Boiling Point: 225-226°C/10mm; 225-227 °C/10 mmHg(lit.); 225-227°C/10mm

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (T); 99%; 99+%
• Grade: purum; ReagentPlus®
• Ignition Residue: ≤0.05%
• Linear Formula: (CH3O)3C6H2CO2H

DETAILS

MP Biomedicals - 05219443

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T69000

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

Toronto Research Chemicals - T795640

A metabolite of Trimebutine (T795605).

REFERENCES

• Dieks, H., et al.: J. Labelled Comp. Radiopharm., 28, 1093 (1990)