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

CAS: 5995-86-8 Cat. No.: G433046 Summenformel: C₇H₈O₆ Molekulargewicht: 188.14 Beilstein Registry Number: 2050274 EG-Nummer: 611-919-7

GRADE & PURITY ACS, ≥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

Room temperature

Übersicht

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. Infrared and Raman spectral studies of gallic acid have been reported.

Application

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

Specifications

Synonyme

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

Spezifikationen & Reinheit

ACS, ≥98%

Storage

Room temperature

Note

ACS

Reinheit

≥98%

Namen und Kennungen

Kanonisches Lächeln

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

Isomere SMILES

C1=C(C=C(C(=C1O)O)O)C(=O)O.O

WGK Deutschland

2

RTECS

LW7525000

Alternative CAS-Nummer

149-91-7

Molekulargewicht

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
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Ebene5 Hydroxybenzoic acid derivatives
          • Ebene6 Gallic acid and derivatives
            • Ebene7 Gallic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Moisture sensitive；Light sensitive
• Flammpunkt (°F): 482.0 °F
• Flammpunkt (°C): 250°C
• Schmelzpunkt (°C): 235-240°C
• Molekulargewicht: 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

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