Acetyl bromide - ≥97% , CAS No.506-96-7

CAS: 506-96-7 Cat. No.: A109619 Formula: C₂H₃BrO Molecular Weight: 122.95 Beilstein Registry Number: 1697546 EC Number: 208-061-7

GRADE & PURITY ≥97%

Synonyms

C2H3BrO | HSDB 663 | FT-0621822 | Ethanoyl bromide | InChI=1/C2H3BrO/c1-2(3)4/h1H | AMY21856 | F0001-1319 | EINECS 208-061-7 | A0080 | EC 208-061-7 | DTXSID5060140 | Acetic acid, bromide | MFCD00000114 | AcBr | A828254 | 4-02-00-00398 (Beilstein Handbook

Storage

Protected from light,Room temperature,Argon charged

Shipped In

FedEx DG Service

Overview

Product Introduction

Acetyl bromide effectively mediates Nazarov cyclization of a cross-conjugated pentadienone to give (±)-methyl rocaglate. It is added to dissolve Arabidopsis lignin during acetyl bromide method for rapid microscale determination of lignin content in Arabidopsis.

Product Usage

Acetyl bromide can be used:

• In the quantification of lignin in cell wall residues of Arabidopsis.

• In the total synthesis of cinchona alkaloids named quinidine and quinine.

• To prepare 9,10-diarylanthracenes and triarylmethanes by reacting with arenes and various aromatic aldehydes using ZnBr2/SiO2.

• To prepare glycosyl bromides from free sugars or their peracetates.

Specifications

Synonyms

C2H3BrO | HSDB 663 | FT-0621822 | Ethanoyl bromide | InChI=1/C2H3BrO/c1-2(3)4/h1H | AMY21856 | F0001-1319 | EINECS 208-061-7 | A0080 | EC 208-061-7 | DTXSID5060140 | Acetic acid, bromide | MFCD00000114 | AcBr | A828254 | 4-02-00-00398 (Beilstein Handbook

Specifications & Purity

≥97%

Storage

Protected from light,Room temperature,Argon charged

Shipped In

FedEx DG Service

Purity

≥97%

Names and Identifiers

Pubchem Sid

504751961

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751961

Canonical Smiles

CC(=O)Br

IUPAC Name

acetyl bromide

InChIKey

FXXACINHVKSMDR-UHFFFAOYSA-N

INCHI

1S/C2H3BrO/c1-2(3)4/h1H3

Isomeric SMILES

CC(=O)Br

WGK Germany

3

RTECS

AO5955000

UN Number

1716

Packing Group

II

Molecular Weight

122.95

Beilstein

1697546

Reaxy-Rn

1697546

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1697546&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

• Solubility: Miscible with ether, chloroform, benzene and acetone.
• Sensitivity: Light & Moisture Sensitive
• Refractive Index: 1.4485-1.4505
• Flash Point(°F): 230 °F
• Flash Point(°C): 110 °C
• Boil Point(°C): 75-77°C
• Melt Point(°C): -96°C
• Molecular Weight: 122.950 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 121.937 Da
• Monoisotopic Mass: 121.937 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 4
• Formal Charge: 0
• Complexity: 33.000
• 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