4-ブロモフェノキシ酢酸 - ≥98%(T) , CAS No.1878-91-7

CAS: 1878-91-7 Cat. No.: B152378 分子式: C₈H₇BrO₃ 分子量: 231.05 Beilstein Registry Number: 6(4)1052 EC番号: 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

ノーマル

概要

製品概要
4-ブロモフェノキシ酢酸は、p-ブロモフェノキシ酢酸としても知られるフェノキシアルカン酸誘導体です。イネのβ-グルクロニダーゼ（GUS）活性を誘導する化学的エリシターである。製品用途
4-ブロモフェノキシ酢酸は、放射性医薬品として応用が期待される放射性ヨウ素化フェノキシ酢酸誘導体の調製の出発物質として使用することができる。

Specifications

同義語

(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

仕様と純度

≥98%(T)

保管条件

Room temperature

入荷

ノーマル

純度

≥98%(T)

名前と識別子

パブケム・シド

488184963

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488184963

カノニカル・スマイル

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)

異性体SMILES

C1=CC(=CC=C1OCC(=O)O)Br

WGKドイツ

3

分子量

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
    • 分類 Benzene and substituted derivatives
      • Subclass Phenoxyacetic acid derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in Methanol
• 融点（°C）: 159 °C
• 分子量: 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