4-Bromophenoxyacetic Acid - ≥98%(T) , CAS No.1878-91-7

CAS: 1878-91-7 Cat. No.: B152378 Fórmula: C₈H₇BrO₃ Peso molecular: 231.05 Beilstein Registry Number: 6(4)1052 Número CE: 217-530-5

GRADE & PURITY ≥98%(T)

Synonyms

(4-Bromophenoxy)ethanoic acid | SCHEMBL653251 | Light Ester TMP | InChI=1/C8H7BrO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11) | MFCD00093070 | FT-0633890 | p-Bromophenoxyacetic acvid | SY012298 | p-Bromophenoxyacetate | QM8SNH9TP7 | NSC-401961 | ST

Storage

Room temperature

Shipped In

Normal

Visão geral

Product Description
4-Bromophenoxyacetic acid, also known as p-bromophenoxyacetate, is a phenoxyalkanoic acid derivative. It is a chemical elicitor that can induce β-glucuronidase (GUS) activity in rice. Product Application
4-Bromophenoxyacetic acid may be used as a starting material in the preparation of radioiodinated phenoxyacetic acid derivatives with potential application as radiopharmaceuticals.

Specifications

Sinónimos

(4-Bromophenoxy)ethanoic acid | SCHEMBL653251 | Light Ester TMP | InChI=1/C8H7BrO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11) | MFCD00093070 | FT-0633890 | p-Bromophenoxyacetic acvid | SY012298 | p-Bromophenoxyacetate | QM8SNH9TP7 | NSC-401961 | ST

Especificações e pureza

≥98%(T)

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%(T)

Nomes e identificadores

• Pubchem Sid: 488184963
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184963
• Sorrisos canónicos: C1=CC(=CC=C1OCC(=O)O)Br
• IUPAC Name: 2-(4-bromophenoxy)acetic acid
• InChIKey: SZEBGAQWWSUOHT-UHFFFAOYSA-N
• INCHI: 1S/C8H7BrO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
• SMILES isoméricas: C1=CC(=CC=C1OCC(=O)O)Br
• WGK Alemanha: 3
• Peso molecular: 231.05
• Beilstein: 6(4)1052
• Reaxy-Rn: 1104546
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1104546&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Phenoxyacetic acid derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Bromobenzenes Alkyl aryl ethers Aryl bromides Monocarboxylic acids and derivatives Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxyacetate - Phenoxy compound - Phenol ether - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organic oxide - Organobromide - Hydrocarbon derivative - Organohalogen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• 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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Soluble in Methanol
• Ponto de fusão (°C): 159 °C
• Peso molecular: 231.040 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 229.958 Da
• Monoisotopic Mass: 229.958 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 152.000
• 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

Referências

1. Fang Wen, Yao Liu, Hehe Yang, Xu Yan, YanDong Zhang, Zhimei Zhong.  (2024)  Preparation, characterization, antioxidant, and antifungal activity of phenyl/indolyl-acyl chitooligosaccharides.  CARBOHYDRATE RESEARCH,      [PMID:38479043] [10.1016/j.carres.2024.109077]