Benzoyl Bromide - ≥98%(GC)(T) , CAS No.618-32-6

CAS: 618-32-6 Cat. No.: B152056 Molecular Weight: 185.02 Beilstein Registry Number: 1855440 EC Number: 210-544-2

GRADE & PURITY ≥98%(GC)(T)

Synonyms

AMY202100108 | Benzoyl bromide, 97% | MFCD00000112 | Benzoic acid bromide;Benzenecarbonyl bromide | FT-0632584 | SY051437 | benzoylbromid | E79YZ864U3 | InChI=1/C7H5BrO/c8-7(9)6-4-2-1-3-5-6/h1-5 | BENZOYL BROMIDE | EN300-19688 | UNII-E79YZ864U3 | B0104 |

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Benzoyl bromide is a versatile reagent which causes the benzoylation of ethers.
Benzoyl bromide was used to study the kinetics of solvolysis of benzoyl halides in microemulsions of sodium bis(2-ethylhexyl)sulfosuccinate/isooctane/water at 25°C.

Specifications

Synonyms

AMY202100108 | Benzoyl bromide, 97% | MFCD00000112 | Benzoic acid bromide;Benzenecarbonyl bromide | FT-0632584 | SY051437 | benzoylbromid | E79YZ864U3 | InChI=1/C7H5BrO/c8-7(9)6-4-2-1-3-5-6/h1-5 | BENZOYL BROMIDE | EN300-19688 | UNII-E79YZ864U3 | B0104 |

Specifications & Purity

≥98%(GC)(T)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)(T)

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(=O)Br
• IUPAC Name: benzoyl bromide
• InChIKey: AQIHMSVIAGNIDM-UHFFFAOYSA-N
• INCHI: 1S/C7H5BrO/c8-7(9)6-4-2-1-3-5-6/h1-5H
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)Br
• WGK Germany: 3
• Molecular Weight: 185.02
• Beilstein: 1855440
• Reaxy-Rn: 1855439
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1855439&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids and derivatives
• Alternative Parents: Benzoyl derivatives Acyl bromides Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid or derivatives - Benzoyl - Acyl halide - Acyl bromide - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.
• 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

• Sensitivity: Light & Moisture sensitive
• Refractive Index: 1.59
• Flash Point(°F): 194 °F
• Flash Point(°C): 90 °C
• Boil Point(°C): 219 °C
• Melt Point(°C): -24 °C
• Molecular Weight: 185.020 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 183.952 Da
• Monoisotopic Mass: 183.952 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 105.000
• 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

References

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