methyl 3,4,5-trihydroxybenzoate

• ChemBase ID: 90087
• Molecular Formular: C8H8O5
• Molecular Mass: 184.14612
• Monoisotopic Mass: 184.03717336
• SMILES: O=C(c1cc(c(c(c1)O)O)O)OC
• Canonical SMILES: COC(=O)c1cc(O)c(c(c1)O)O
• InChI: InChI=1S/C8H8O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,9-11H,1H3
• InChIKey: FBSFWRHWHYMIOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,4,5-trihydroxybenzoate
• IUPAC Traditional name: methyl gallate
• Synonyms: Methyl 3,4,5-trihydroxybenzoate; METHYL GALLATE; 3,4,5-Trihydroxybenzoic acid methyl ester; Methyl gallate; Methyl 3,4,5-trihydroxybenzoate; Methyl 3,4,5-trihydroxybenzoate; GALLIC ACID METHYL ESTER; Gallic acid methyl ester; Methyl gallate; 没食子酸甲酯; 3,4,5-三羟基苯甲酸甲酯; 3,4,5-三羟基苯甲酸甲酯; 五倍子酸甲酯; 没食子酸甲酯

Database IDs

• CAS Number: 99-24-1
• EC Number: 202-741-7
• MDL Number: MFCD00002194
• Beilstein Number: 2113180
• Merck Index: 144345
• PubChem SID: 162076942; 24856570; 24872224
• PubChem CID: 7428

CALCULATED PROPERTIES

• Acid pKa: 8.112572
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0649769
• LogD (pH = 7.4): 0.9897581
• Log P: 1.0660268
• Molar Refractivity: 44.026 cm^3
• Polarizability: 16.695457 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: ethanol: soluble50 mg/mL, clear
• Apperance: Powder
• Melting Point: 198-203°C; 201-203 °C(lit.); 201-203°C; 201-204 °C

Safety Information

• Storage Condition: 2-8°C
• RTECS: LW8000000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 22-36/37/38-43
• Safety Statements: 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 98%
• Grade: purum
• Linear Formula: (HO)3C6H2CO2CH3
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 05203483

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02157182

(Methyl 3,4,5-trihydroxybenzoate)

Sigma Aldrich - 274194

Packaging
100 g in poly bottle
5 g in glass bottle

Sigma Aldrich - 48690

Other Notes
Substrate for tannase1