Ethyl 3-bromopropionate - ≥98% , CAS No.539-74-2

CAS: 539-74-2 Cat. No.: E106956 Fórmula: C₅H₉BrO₂ Peso molecular: 181.03 Beilstein Registry Number: 1700933 Número EC: 208-724-0

GRADE & PURITY ≥98%

Synonyms

W-105688 | F11254 | Ethyl beta-bromopropionate | FT-0615242 | UNII-9B28G9S1JV | SCHEMBL212144 | DTXSID9060235 | .beta.-Bromopropionic acid ethyl ester | 3-Bromopropionic acid ethyl ester | 3-bromo-propionic acid ethyl ester | Ethyl 3-bromopropionate, 98%

Storage

Protected from light,Room temperature

Shipped In

Normal

Descripción general

Ethyl 3-bromopropionate was used in the preparation of (3′,4′-dimethoxyphenyl)-5-oxopentanoic acid.

Specifications

Sinónimos

W-105688 | F11254 | Ethyl beta-bromopropionate | FT-0615242 | UNII-9B28G9S1JV | SCHEMBL212144 | DTXSID9060235 | .beta.-Bromopropionic acid ethyl ester | 3-Bromopropionic acid ethyl ester | 3-bromo-propionic acid ethyl ester | Ethyl 3-bromopropionate, 98%

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Protected from light,Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 508808995
• Sonrisas canónicas: CCOC(=O)CCBr
• IUPAC Name: ethyl 3-bromopropanoate
• InChIKey: FQTIYMRSUOADDK-UHFFFAOYSA-N
• INCHI: 1S/C5H9BrO2/c1-2-8-5(7)3-4-6/h2-4H2,1H3
• Isómeros SMILES: CCOC(=O)CCBr
• WGK Alemania: 3
• Peso molecular: 181.03
• Beilstein: 1700933
• Reaxy-Rn: 1700933
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1700933&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acid esters
• Alternative Parents: Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl bromide - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
• 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 water, alcohol, chloroform, benzene.
• Sensibilidad: Light sensitive.
• Índice de refracción: 1.4569
• Punto de inflamación (°F): 158 °F
• Punto de inflamación (°C): 79℃
• Punto de ebullición (°C): 135-136°C
• Peso molecular: 181.030 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 179.979 Da
• Monoisotopic Mass: 179.979 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 72.800
• 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

Referencias

1. Xinping Hu, Chuhang Zhou, Leqi Wang, Qi Liu, Yining Ma, Yingwei Tang, Xiaoxiao Wang, Kanghao Chen, Xinyu Wang, Yan Liu.  (2023)  Procedurally Targeted Delivery of Antitumor Drugs Using FAPα-Responsive TPGS Dimer-Based Flower-like Polymeric Micelles.  ACS Applied Bio Materials,      [PMID:37702706] [10.1021/acsabm.3c00543]

2. Chuhang Zhou, Xinping Hu, Qi Liu, Leqi Wang, Yuanhang Zhou, Yao Jin, Yining Ma, Yan Liu.  (2021)  Stromal Barrier-Dismantled Nanodrill-Like and Cancer Cell-Targeted pH-Responsive Polymeric Micelles for Further Enhancing the Anticancer Efficacy of Doxorubicin.  ACS Biomaterials Science & Engineering,      [PMID:34761919] [10.1021/acsbiomaterials.1c01131]

3. Wensi Li, Shengyu Feng.  (2021)  New Functionalized Ionic Liquids Based on POSS for the Detection of Fe3+ Ion.  Polymers,  13  (2): (196).  [PMID:33430471] [10.3390/polym13020196]

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