Ethyl 3-bromo-2-hydroxypropanoate - ≥95% , CAS No.92234-23-6

CAS: 92234-23-6 Cat. No.: E1287824 分子式: C₅H₉BrO₃ 分子量: 197.03 EC番号: 822-476-6

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥95%

保管条件

Room temperature

入荷

Normal

純度

≥95%

名前と識別子

• カノニカル・スマイル: CCOC(=O)C(CBr)O
• IUPAC Name: ethyl 3-bromo-2-hydroxypropanoate
• InChIKey: PGYLVERCTHVHET-UHFFFAOYSA-N
• INCHI: 1S/C5H9BrO3/c1-2-9-5(8)4(7)3-6/h4,7H,2-3H2,1H3
• 分子量: 197.03

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • 分類 Halohydrins
      • Subclass Bromohydrins

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• 分類: Halohydrins
• Subclass: Bromohydrins
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromohydrins
• Alternative Parents: Secondary alcohols Carboxylic acid esters Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Secondary alcohol - Carboxylic acid ester - Bromohydrin - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organobromide - Carbonyl group - Alkyl halide - Alkyl bromide - Alcohol - Aliphatic acyclic compound
• 説明: This compound belongs to the class of organic compounds known as bromohydrins. These are alcohols substituted by a bromine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl 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

化学的性質と物理的性質

• 分子量: 197.030 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 195.974 Da
• Monoisotopic Mass: 195.974 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 94.200
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1