4-ブロモクロトン酸エチル - ≥75% , CAS No.37746-78-4

CAS: 37746-78-4 Cat. No.: E113754 分子式: C₆H₉BrO₂ 分子量: 193.04 Beilstein Registry Number: 1721388 EC番号: 629-265-6

GRADE & PURITY ≥75%

Synonyms

4-bromocrotonic acid ethyl ester | (E)-ethyl 4-brombut-2-enoate | ethyl (E)-4-bromanylbut-2-enoate | Ethyl 4-bromocrotonate | SCHEMBL199006 | Chrysoidin FB | Ethyl trans-4-bromo-2-butenoate | Ethyl trans-4-bromo-2-butenoate, technical, ~75% (GC) | EINECS

Storage

2～8℃で保存

Shipped In

濡れた氷

Specifications

同義語

4-bromocrotonic acid ethyl ester | (E)-ethyl 4-brombut-2-enoate | ethyl (E)-4-bromanylbut-2-enoate | Ethyl 4-bromocrotonate | SCHEMBL199006 | Chrysoidin FB | Ethyl trans-4-bromo-2-butenoate | Ethyl trans-4-bromo-2-butenoate, technical, ~75% (GC) | EINECS

仕様と純度

≥75%

保管条件

2～8℃で保存

入荷

濡れた氷

純度

≥75%

名前と識別子

• パブケム・シド: 508809620
• カノニカル・スマイル: CCOC(=O)C=CCBr
• IUPAC Name: ethyl (E)-4-bromobut-2-enoate
• InChIKey: FHGRPBSDPBRTLS-ONEGZZNKSA-N
• INCHI: 1S/C6H9BrO2/c1-2-9-6(8)4-3-5-7/h3-4H,2,5H2,1H3/b4-3+
• 異性体SMILES: CCOC(=O)/C=C/CBr
• WGKドイツ: 3
• 代替CAS番号: 6065-32-3
• UN番号: 3265
• 分子量: 193.04
• Beilstein: 1721388
• Reaxy-Rn: 1749959
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1749959&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Enoate esters Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organobromide - Organohalogen compound - Alkyl bromide - Organic oxide - Organic oxygen compound - Carbonyl group - Alkyl halide - Organooxygen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• 説明: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• 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

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作用メカニズム

化学的性質と物理的性質

• 溶解度: Insoluble in water.
• 屈折率: 1.49-1.494
• 引火点（°F）: 206.6 °F
• 引火点（°C）: 97℃
• 沸点（°C）: 94-95°C/12mmHg
• 分子量: 193.040 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 191.979 Da
• Monoisotopic Mass: 191.979 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 110.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1