Oxalyl bromide solution - 2.0M in methylene chloride , CAS No.15219-34-8

CAS: 15219-34-8 Cat. No.: O466414 Molecular Weight: 215.83 Beilstein Registry Number: 1744440 EC Number: 239-271-7

GRADE & PURITY 2.0M in methylene chloride

Synonyms

BrCOCOBr | MFCD00000113 | Oxalyl bromide | EINECS 239-271-7 | FT-0637202 | JAZLVNXWYDFQFE-UHFFFAOYSA-N | DTXSID9065869 | Oxaly bromide | NSC 96957 | Q-201524 | Ethanedioyl dibromide | NSC96957 | NSC-96957 | Oxalyl bromide, 97% | oxalyl dibromide | UNII-YZ

Storage

Room temperature

Overview

Description

Used in synthetic applications of carbon-substituted iminium saltsReactant for:Synthesis of mutasynthons added to cultures ofA. pretiosumfor mutasynthetic generation of ansamitocin derivativesOxalic acid formation from hydroxyl radical substitutionsCyclization to produce CRF1 receptor antagonistsPreparation, optical and electrochemical studies of thiophene end capped olig(2,3-alkylthieno[3,4-b]pyrazine)Asymmetrical synthesis of glycosyl chlorides and bromides

Specifications

Synonyms

BrCOCOBr | MFCD00000113 | Oxalyl bromide | EINECS 239-271-7 | FT-0637202 | JAZLVNXWYDFQFE-UHFFFAOYSA-N | DTXSID9065869 | Oxaly bromide | NSC 96957 | Q-201524 | Ethanedioyl dibromide | NSC96957 | NSC-96957 | Oxalyl bromide, 97% | oxalyl dibromide | UNII-YZ

Specifications & Purity

2.0M in methylene chloride

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C(=O)(C(=O)Br)Br
• IUPAC Name: oxalyl dibromide
• InChIKey: JAZLVNXWYDFQFE-UHFFFAOYSA-N
• INCHI: 1S/C2Br2O2/c3-1(5)2(4)6
• Isomeric SMILES: C(=O)(C(=O)Br)Br
• WGK Germany: 3
• UN Number: 2922
• Packing Group: I
• Molecular Weight: 215.83
• Beilstein: 1744440
• Reaxy-Rn: 1744437
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1744437&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Acyl halides
      • Subclass Acyl bromides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Acyl halides
• Subclass: Acyl bromides
• Intermediate Tree Nodes: Not available
• Direct Parent: Acyl bromides
• Alternative Parents: Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acyl bromide - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organobromide - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as acyl bromides. These are organic compounds containing the functional group -CO-Br.
• 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

Chemical and Physical Properties

• Boil Point(°C): 16-17°C/10mmHg
• Melt Point(°C): -19 °C
• Molecular Weight: 215.830 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 215.824 Da
• Monoisotopic Mass: 213.827 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 75.500
• 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