Gallussäure-Monohydrat - analytischer Standard, ≥99%(HPLC) , CAS No.5995-86-8

CAS: 5995-86-8 Cat. No.: G104231 Summenformel: C₇H₈O₆ Molekulargewicht: 188.14 Beilstein Registry Number: 2050274 EG-Nummer: 611-919-7

GRADE & PURITY Analytical standard, ≥99%(HPLC)

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

Protected from light,Room temperature

Shipped In

Normal

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

analytischer Standard, ≥99%(HPLC)

Storage

Protected from light,Room temperature

Verschickt in

Normal

Note

Analytischer Standard

Reinheit

≥99%(HPLC)

Namen und Kennungen

Pubchem Sid

508814465

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: 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

XLogP3