4-Bromophenylacetone - ≥98% , CAS No.6186-22-7

CAS: 6186-22-7 Cat. No.: B133524 Molecular Weight: 213.07 EC Number: 976-149-9

GRADE & PURITY ≥98%

Synonyms

4-bromophenylacteone | MFCD00210401 | 4-Bromophenylaceton | 4-bromophenyl acetone | 4-BROMOPHENYLACETONE | 1-(4-bromophenyl)acetone | 1-(4-bromophenyl)-2-propanone | 4-Bromophenylacetonate | 1-(4-BROMO-PHENYL)-PROPAN-2-ONE | 1-(4-bromophenyl)propan-2-one

Storage

Room temperature

Shipped In

Normal

Overview

4-Bromophenylacetone is used to prepare biphenyl-4-yl-acetone by reacting with phenylboronic acid using cesium fluoride as a reagent and palladium phosphine complex as a catalyst

Specifications

Synonyms

4-bromophenylacteone | MFCD00210401 | 4-Bromophenylaceton | 4-bromophenyl acetone | 4-BROMOPHENYLACETONE | 1-(4-bromophenyl)acetone | 1-(4-bromophenyl)-2-propanone | 4-Bromophenylacetonate | 1-(4-BROMO-PHENYL)-PROPAN-2-ONE | 1-(4-bromophenyl)propan-2-one

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488191349
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191349
• Canonical Smiles: CC(=O)CC1=CC=C(C=C1)Br
• IUPAC Name: 1-(4-bromophenyl)propan-2-one
• InChIKey: CFMMTXJMIJRUSH-UHFFFAOYSA-N
• INCHI: 1S/C9H9BrO/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5H,6H2,1H3
• Isomeric SMILES: CC(=O)CC1=CC=C(C=C1)Br
• Molecular Weight: 213.07
• Reaxy-Rn: 2043529
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2043529&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Bromobenzenes Aryl bromides Ketones Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• 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 chloroform and dichloromethane. Slightly miscible with wate
• Refractive Index: 1.56
• Flash Point(°C): 76 °C
• Boil Point(°C): 139 °C/11 mmHg
• Molecular Weight: 213.070 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 211.984 Da
• Monoisotopic Mass: 211.984 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 136.000
• 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