4-Acetyl-4'-bromobiphenyl - ≥98%(GC) , CAS No.5731-01-1

CAS: 5731-01-1 Cat. No.: A151307 Molecular Weight: 275.15 Beilstein Registry Number: 7(3)2137 EC Number: 227-236-9

GRADE & PURITY ≥98%(GC)

Synonyms

EINECS 227-236-9 | STR06203 | 1-[4-(4-bromophenyl)phenyl]ethan-1-one | MNW39Q228J | Ethanone, 1-(4'-bromo[1,1'-biphenyl]-4-yl)- | 4'-(4-Bromophenyl)acetophenyl | 1-(4'-Bromobiphenyl-4-yl)ethan-1-one | NSC58059 | NSC-58059 | DTXSID4041654 | (3beta,20beta)-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

EINECS 227-236-9 | STR06203 | 1-[4-(4-bromophenyl)phenyl]ethan-1-one | MNW39Q228J | Ethanone, 1-(4'-bromo[1, 1'-biphenyl]-4-yl)- | 4'-(4-Bromophenyl)acetophenyl | 1-(4'-Bromobiphenyl-4-yl)ethan-1-one | NSC58059 | NSC-58059 | DTXSID4041654 | (3beta, 20beta)-

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488185777
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185777
• Canonical Smiles: CC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)Br
• IUPAC Name: 1-[4-(4-bromophenyl)phenyl]ethanone
• InChIKey: UUVKNCRMWPNBNM-UHFFFAOYSA-N
• INCHI: 1S/C14H11BrO/c1-10(16)11-2-4-12(5-3-11)13-6-8-14(15)9-7-13/h2-9H,1H3
• Isomeric SMILES: CC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)Br
• Molecular Weight: 275.15
• Beilstein: 7(3)2137
• Reaxy-Rn: 2048590
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2048590&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Brominated biphenyls
• Alternative Parents: Alkyl-phenylketones Acetophenones Benzoyl derivatives Aryl alkyl ketones Bromobenzenes Aryl bromides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Brominated biphenyl - Alkyl-phenylketone - Acetophenone - Phenylketone - Benzoyl - Aryl ketone - Aryl alkyl ketone - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Ketone - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as brominated biphenyls. These are organic compounds containing a biphenyl moiety substituted at one or more positions by a bromine atom.
• 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: Soluble in Toluene
• Melt Point(°C): 127 °C
• Molecular Weight: 275.140 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 273.999 Da
• Monoisotopic Mass: 273.999 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 235.000
• 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