Gallic acid monohydrate - ≥98% , CAS No.5995-86-8

CAS: 5995-86-8 Cat. No.: G597655 Molecular Weight: 188.14 Beilstein Registry Number: 2050274 EC Number: 611-919-7

GRADE & PURITY ≥98%

Synonyms

BCP15870 | 3,4,5-Trihydroxybenzoic acid monohydrate | NCI60_003085 | 48339473OT | Gallic Acid Monohydrate,(S) | SCHEMBL1334688 | 3,4,5-trihydroxybenzoic acid hydrate | A832552 | HY-N0523A | Lopac0_001047 | AS-14767 | AKOS015888592 | GALLIC ACID MONOHYDRAT

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Gallic acid monohydrate is a phenolic acid. A study of its crystalline structure reveals that it is planar with two intramolecular hydrogen bonds and five intermolecular hydrogen bonds. Gallic acid is of significant importance because of its antioxidant and anti-cancer activities.

Gallic acid monohydrate may be used as a standard in the photometric determination of total phenolics content by Folin-Ciocalteu method.

Specifications

Synonyms

BCP15870 | 3, 4, 5-Trihydroxybenzoic acid monohydrate | NCI60_003085 | 48339473OT | Gallic Acid Monohydrate, (S) | SCHEMBL1334688 | 3, 4, 5-trihydroxybenzoic acid hydrate | A832552 | HY-N0523A | Lopac0_001047 | AS-14767 | AKOS015888592 | GALLIC ACID MONOHYDRAT

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504769784
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769784
• Canonical Smiles: C1=C(C=C(C(=C1O)O)O)C(=O)O.O
• IUPAC Name: 3,4,5-trihydroxybenzoic acid;hydrate
• InChIKey: IUTKPPDDLYYMBE-UHFFFAOYSA-N
• INCHI: 1S/C7H6O5.H2O/c8-4-1-3(7(11)12)2-5(9)6(4)10;/h1-2,8-10H,(H,11,12);1H2
• Isomeric SMILES: C1=C(C=C(C(=C1O)O)O)C(=O)O.O
• WGK Germany: 2
• RTECS: LW7525000
• Alternate CAS: 149-91-7
• Molecular Weight: 188.14
• Beilstein: 2050274
• Reaxy-Rn: 5639017
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5639017&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Gallic acid and derivatives
            • Level7 Gallic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives - Gallic acid and derivatives
• Direct Parent: Gallic acids
• Alternative Parents: Pyrogallols and derivatives Benzoic acids Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Polyols Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Gallic acid - Benzenetriol - Benzoic acid - Pyrogallol derivative - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Carboxylic acid derivative - Carboxylic acid - Polyol - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as gallic acids. These are organic compounds that contain a 3,4,5-trihydroxybenzoic acid moiety.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water(1.1 g/100ml).
• Sensitivity: Light and Moisture sensitive
• Flash Point(°F): 482.0 °F
• Flash Point(°C): 250°C
• Melt Point(°C): 235-240°C
• Molecular Weight: 188.130 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 188.032 Da
• Monoisotopic Mass: 188.032 Da
• Topological Polar Surface Area: 99.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 169.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3

References

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