Ethyl bromopyruvate - Moligand™, ≥80% , CAS No.70-23-5

CAS: 70-23-5 Cat. No.: E111180 Molecular Weight: 195.01 Beilstein Registry Number: 1760158 EC Number: 200-729-6

GRADE & PURITY Moligand™, ≥80%

Synonyms

Ethyl bromopyruvate (>90%) | F0001-1814 | STR00638 | Ethyl bromopyruvate (<90%) | NSC 62182 | ethyl 3-bromo-oxopropanoate | ethyl 3-bromo-2-oxopropanate | 3-bromo-2-oxopropanoic acid, ethyl ester | MFCD00000204 | EINECS 200-729-6 | W-104564 | BP-20640 | B

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Used in a synthesis of thioxothiazolidines from primary amines and carbon disulfide

Specifications

Synonyms

Ethyl bromopyruvate (>90%) | F0001-1814 | STR00638 | Ethyl bromopyruvate (<90%) | NSC 62182 | ethyl 3-bromo-oxopropanoate | ethyl 3-bromo-2-oxopropanate | 3-bromo-2-oxopropanoic acid, ethyl ester | MFCD00000204 | EINECS 200-729-6 | W-104564 | BP-20640 | B

Specifications & Purity

Moligand™, ≥80%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥80%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(=O)CBr
• IUPAC Name: ethyl 3-bromo-2-oxopropanoate
• InChIKey: VICYTAYPKBLQFB-UHFFFAOYSA-N
• INCHI: 1S/C5H7BrO3/c1-2-9-5(8)4(7)3-6/h2-3H2,1H3
• Isomeric SMILES: CCOC(=O)C(=O)CBr
• WGK Germany: 3
• Molecular Weight: 195.01
• Beilstein: 1760158
• Reaxy-Rn: 1760158
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1760158&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Keto acids and derivatives
      • Subclass Alpha-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Keto acids and derivatives
• Subclass: Alpha-keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Alpha-keto acids and derivatives
• Alternative Parents: Alpha-haloketones Carboxylic acid esters Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-keto acid - Alpha-haloketone - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alkyl bromide - Organohalogen compound - Organobromide - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Alkyl halide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water (partly).
• Sensitivity: Moisture sensitive
• Refractive Index: 1.469
• Flash Point(°F): 210.2 °F
• Flash Point(°C): 98℃
• Boil Point(°C): 98-100 °C/10 mmHg
• Molecular Weight: 195.010 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 193.958 Da
• Monoisotopic Mass: 193.958 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 121.000
• 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