5-Bromo-2,4-dihydroxybenzoic acid monohydrate - ≥98% , CAS No.160348-98-1

CAS: 160348-98-1 Cat. No.: B167664 Molecular Weight: 251.03 EC Number: 685-868-4

GRADE & PURITY ≥98%

Synonyms

J-009711 | 5-Bromo-2,4-Dihydroxybenzoic Acid Hydrate | 5-Bromo-2,4-dihydroxybenzoic acid monohydrate | AS-76169 | 5-bromo-2,4-dihydroxybenzoic acid;hydrate | AKOS022181655 | 5-Bromo-2,4-dihydroxybenzoic acid monohydrate, 98% | 5-Bromo-2,4-dihydroxybenzoic

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

J-009711 | 5-Bromo-2, 4-Dihydroxybenzoic Acid Hydrate | 5-Bromo-2, 4-dihydroxybenzoic acid monohydrate | AS-76169 | 5-bromo-2, 4-dihydroxybenzoic acid;hydrate | AKOS022181655 | 5-Bromo-2, 4-dihydroxybenzoic acid monohydrate, 98% | 5-Bromo-2, 4-dihydroxybenzoic

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488199116
• Canonical Smiles: C1=C(C(=CC(=C1Br)O)O)C(=O)O.O
• IUPAC Name: 5-bromo-2,4-dihydroxybenzoic acid;hydrate
• InChIKey: MRIKDYLDHHINRD-UHFFFAOYSA-N
• INCHI: 1S/C7H5BrO4.H2O/c8-4-1-3(7(11)12)5(9)2-6(4)10;/h1-2,9-10H,(H,11,12);1H2
• Isomeric SMILES: C1=C(C(=CC(=C1Br)O)O)C(=O)O.O
• WGK Germany: 3
• Molecular Weight: 251.03
• Reaxy-Rn: 37897299
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=37897299&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxybenzoic acid derivatives
• Alternative Parents: Salicylic acids 3-halobenzoic acids Halobenzoic acids Benzoic acids Resorcinols P-bromophenols O-bromophenols Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Bromobenzenes Aryl bromides Vinylogous acids Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives Organobromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dihydroxybenzoic acid - Hydroxybenzoic acid - Halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Salicylic acid - Salicylic acid or derivatives - Benzoic acid - Benzoyl - 4-halophenol - 2-halophenol - Resorcinol - 4-bromophenol - 2-bromophenol - 1-hydroxy-2-unsubstituted benzenoid - Bromobenzene - Halobenzene - Phenol - Aryl halide - Aryl bromide - Vinylogous acid - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organohalogen compound - Organobromide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. These are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.
• 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

Chemical and Physical Properties

• Melt Point(°C): 209-210 °C
• Molecular Weight: 251.030 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 249.948 Da
• Monoisotopic Mass: 249.948 Da
• Topological Polar Surface Area: 78.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 184.000
• 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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