4-Bromo-3,5-dihydroxybenzoic acid - ≥99% , CAS No.16534-12-6

CAS: 16534-12-6 Cat. No.: B123421 Peso molecular: 233.02 Beilstein Registry Number: 2368265 Número EC: 240-606-4

GRADE & PURITY ≥99%

Synonyms

AB8348 | B1425 | Benzoic acid, 4-bromo-3,5-dihydroxy- | EN300-310099 | MFCD00075455 | NSC151972 | BCP26950 | AKOS015888244 | FT-0617851 | NSC 151972 | PS-3390 | InChI=1/C7H5BrO4/c8-6-4(9)1-3(7(11)12)2-5(6)10/h1-2,9-10H,(H,11,12 | 4-Bromo-3,5-dihydroxybenz

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

AB8348 | B1425 | Benzoic acid, 4-bromo-3, 5-dihydroxy- | EN300-310099 | MFCD00075455 | NSC151972 | BCP26950 | AKOS015888244 | FT-0617851 | NSC 151972 | PS-3390 | InChI=1/C7H5BrO4/c8-6-4(9)1-3(7(11)12)2-5(6)10/h1-2, 9-10H, (H, 11, 12 | 4-Bromo-3, 5-dihydroxybenz

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 488186353
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186353
• Sonrisas canónicas: C1=C(C=C(C(=C1O)Br)O)C(=O)O
• IUPAC Name: 4-bromo-3,5-dihydroxybenzoic acid
• InChIKey: NUTRHYYFCDEALP-UHFFFAOYSA-N
• INCHI: 1S/C7H5BrO4/c8-6-4(9)1-3(7(11)12)2-5(6)10/h1-2,9-10H,(H,11,12)
• Isómeros SMILES: C1=C(C=C(C(=C1O)Br)O)C(=O)O
• WGK Alemania: 3
• Peso molecular: 233.02
• Beilstein: 2368265
• Reaxy-Rn: 2368265
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2368265&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxybenzoic acid derivatives
• Alternative Parents: 4-halobenzoic acids Halobenzoic acids Benzoic acids O-bromophenols Benzoyl derivatives Resorcinols Bromobenzenes 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Aryl bromides Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Organooxygen compounds Organobromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzoic acid - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 4-halobenzoic acid - Halobenzoic acid - Benzoic acid - Resorcinol - Benzoyl - 2-bromophenol - 2-halophenol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Bromobenzene - Halobenzene - 1-hydroxy-4-unsubstituted benzenoid - Aryl halide - Aryl bromide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organobromide - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organohalogen compound - Organic oxide - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Soluble in Methanol
• Sensibilidad: Light Sensitive
• Punto de fusión (°C): 272-274°C
• Peso molecular: 233.020 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 231.937 Da
• Monoisotopic Mass: 231.937 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 172.000
• 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: 1