3,4-dimethoxybenzoic acid

• ChemBase ID: 104927
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: COc1c(OC)cc(cc1)C(=O)O
• Canonical SMILES: COc1cc(ccc1OC)C(=O)O
• InChI: InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)
• InChIKey: DAUAQNGYDSHRET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethoxybenzoic acid
• IUPAC Traditional name: veratric acid
• Synonyms: Dimethylprotocatechuic acid; NSC 7721; Veratric Acid; 3,4-Dimethoxybenzoic acid; 3,4-Dimethoxybenzoic acid; Veratric acid; 3,4-DIMETHOXYBENZOIC ACID; Veratric acid; 3,4-二甲氧基苯甲酸; 藜芦酸; 3,4-二甲氧基苯甲酸; 藜芦酸

Database IDs

• CAS Number: 93-07-2
• EC Number: 202-215-7
• MDL Number: MFCD00002500
• Beilstein Number: 518285
• Merck Index: 149953
• PubChem SID: 24893253; 162092199; 24890070
• PubChem CID: 7121

CALCULATED PROPERTIES

• Acid pKa: 4.142664
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.057605024
• LogD (pH = 7.4): -1.7561506
• Log P: 1.3154862
• Molar Refractivity: 46.2406 cm^3
• Polarizability: 17.743261 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid; Powder
• Melting Point: 172-176°C; 179°C; 179-182 °C(lit.); 179-183°C; 180-182 °C

Safety Information

• Storage Condition: Refrigerator
• RTECS: DG8598750
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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%; ≥99.0% (HPLC); 98%; 99+%
• Grade: purum
• Linear Formula: (CH3O)2C6H3CO2H

DETAILS

MP Biomedicals - 05214035

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D131806

Packaging
100 g in poly bottle

Toronto Research Chemicals - V127560

Veratric Acid is a derivative of Protocatechuic Acid. Veratric Acid is a reagent used in the production of antimicrobial agents, antifeedants, and a variety of other biologically active compounds.

REFERENCES

• Alissandrakis, E., et al.: Eur. Food Res. Technol., 229, 365 (2009)
• Spaccini, R., et al.: Soil Biol. Biochem., 41, 1164 (2009)
• Narasimhan, B., et al.: Eur. J. Med. Chem., 44, 689 (2009)
• Pereira, L., et al.: J. Biotechnol., 139, 68 (2009)