3,4,5-trihydroxybenzoic acid

• ChemBase ID: 89545
• Molecular Formular: C7H6O5
• Molecular Mass: 170.11954
• Monoisotopic Mass: 170.02152329
• SMILES: Oc1cc(cc(c1O)O)C(=O)O
• Canonical SMILES: OC(=O)c1cc(O)c(c(c1)O)O
• InChI: InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
• InChIKey: LNTHITQWFMADLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trihydroxybenzoic acid
• IUPAC Traditional name: galop
• Synonyms: 3,4,5-trihydroxybenzoic acid; 3,4,5-Trihydroxybenzoic acid; GALLIC ACID; 3,4,5-Trihydroxybenzoic acid, anhydrous; Gallic acid; 5-Carboxybenzene-1,2,3-triol; 3,4,5-Trihydroxybenzoic acid, anhydrous 99%; Gallate; 3,4,5-trihydroxybenzoate; Gallic acid; U - Acenaphthylene solution; Gallic acid monohydrate; 3,4,5-三羟基苯甲酸, 无水的; 3,4,5-三羟基苯甲酸; 没食子酸; 苊烯 溶液; 没食子酸 一水合物

Database IDs

• CAS Number: 5995-86-8; 149-91-7; 208-96-8
• EC Number: 205-749-9
• MDL Number: MFCD00002510
• Beilstein Number: 2050274
• Merck Index: 144345
• PubChem SID: 24856708; 24895304; 24864730; 162076422
• PubChem CID: 370
• CHEBI ID: 30778
• CHEMBL: 288114
• Chemspider ID: 361
• KEGG ID: C01424
• Unique Ingredient Identifier: 632XD903SP
• Wikipedia Title: Gallic_acid

CALCULATED PROPERTIES

• Acid pKa: 3.941564
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.8456376
• LogD (pH = 7.4): -2.480753
• Log P: 0.72013277
• Molar Refractivity: 39.2569 cm^3
• Polarizability: 14.654353 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 1.1 g/100 ml water @ 20°C (anhydrous); 1.5 g/100 ml water @ 20 °C (monohydrate)
• Apperance: Powder; White, yellowish-white, or; pale fawn-colored crystals.
• Melting Point: 250°C; 251 °C (dec.)(lit.); 251°C; 251(dec.)°C; 252 °C (dec.)(lit.); ca 251°C dec.
• Flash Point: 250 °C; 482 °F
• Density: 1.694; 1.694 g/ml; 1.7 g/cm^3 (anhydrous)
• pKa: COOH: 4.5, OH: 10.

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate, Protect from light
• Storage Warning: Irritant/Light Sensitive/Hygroscopic
• RTECS: LW7525000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-36; 26-37; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• Main Hazard: Irritant
• 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: ≥98.0%; ≥98.0% (HPLC); ≥99% (HPLC); 97.5-102.5% (titration); 98.0; 99%
• Grade: ACS reagent; certified reference material; puriss.; purum; TraceCERT®
• Ignition Residue: ≤0.005%; ≤0.05%; ≤0.1% (as SO4)
• Impurities: ≤0.01% insolubles; 7-12% water (Karl Fischer)
• Antion Traces: chloride (Cl-): ≤200 mg/kg; sulfate (SO42-): ≤0.02%; sulfate (SO42-): ≤100 mg/kg
• Loss on Drying: 9-10% loss on drying
• Linear Formula: (HO)3C6H2CO2H; (HO)3C6H2CO2H · H2O
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 02101750

Crystalline

Sigma Aldrich - G7384

Biochem/physiol Actions
Gallic acid is a water soluble phenolic acid present in grapes and in the leaves of many plants. Gallic acid esters, such as tannins, catechin gallates and aliphatic gallates are potent antioxidants in vitro. However, gallic acid itself also appears to have antioxidant, anticarcinogenic and antiangiogenic activity in vitro.
Packaging
1 kg in poly bottle
100, 250 g in poly bottle

Sigma Aldrich - 91215

Biochem/physiol Actions
Gallic acid is a water soluble phenolic acid present in grapes and in the leaves of many plants. Gallic acid esters, such as tannins, catechin gallates and aliphatic gallates are potent antioxidants in vitro. However, gallic acid itself also appears to have antioxidant, anticarcinogenic and antiangiogenic activity in vitro.
General description
Certified content by quantitative NMR incl. uncertainty and expiry are given in the certificate.Download your certificate at: http://www.sigma-aldrich.com.
This certified reference material (CRM) is produced and certified in accordance with ISO/IEC 17025 and ISO Guide 34. This CRM is traceable to NIST SRM.
法律信息
TraceCERT 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - 398225

Packaging
100, 500 g in poly bottle