methyl 3,4-dihydroxybenzoate

• ChemBase ID: 70621
• Molecular Formular: C8H8O4
• Molecular Mass: 168.14672
• Monoisotopic Mass: 168.04225874
• SMILES: C(=O)(c1cc(c(cc1)O)O)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)O)O
• InChI: InChI=1S/C8H8O4/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,9-10H,1H3
• InChIKey: CUFLZUDASVUNOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,4-dihydroxybenzoate
• IUPAC Traditional name: methyl 3,4-dihydroxybenzoate
• Synonyms: Methyl 3,4-dihydroxybenzoate; Protocatechuic Acid Methyl Ester; 3,4-Dihydroxy MetDyl Benzoate; 3,4-Dihydroxybenzoic Acid Methyl Ester; Methyl 3,4-dihydroxybenzoate; Methyl Protocatechuate; NSC 146458; 3,4-Dihydroxybenzoic Acid Methyl Ester; Methyl 3,4-dihydroxybenzoate; 3,4-二羟基苯甲酸甲酯

Database IDs

• CAS Number: 2150-43-8
• MDL Number: MFCD00016437
• Beilstein Number: 1637939
• PubChem SID: 162036336
• PubChem CID: 287064

CALCULATED PROPERTIES

• Acid pKa: 8.563514
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3692199
• LogD (pH = 7.4): 1.3409905
• Log P: 1.3695922
• Molar Refractivity: 42.0451 cm^3
• Polarizability: 16.022152 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 134-138°C; 135-137°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95+%; 97%

DETAILS

Toronto Research Chemicals - D451695

The methyl ester of 3,4-Dihydroxybenzoic Acid (D451680) with antioxidant properties.

REFERENCES

• Reis, B. et al.: J. Agric. Food Chem., 58, 6986 (2010)
• Tung, Y.-T. et al.: Biores. Technol., 98, 1120 (2010)