2-Bromo-1-(4-fluorophenyl)-2-phenylethanone - ≥95% , CAS No.88675-31-4

CAS: 88675-31-4 Cat. No.: B304836 Molecular Weight: 293.14 EC Number: 112-487-8

GRADE & PURITY ≥95%

Synonyms

2-Bromo-1-(4-fluorophenyl)-2-phenylethanone | 2-bromo-1-(4-fluorophenyl)-2-phenylethan-1-one | DTXSID20461735 | ADK-2; 2-Bromo-1-(4-fluorophenyl)-2-phenylethanone; 2-Bromo-2-phenyl-1-(4-fluorophenyl)-ethanone | 2-Bromo-2-phenyl-1-(4-fluorophenyl)-ethanone

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

2-Bromo-1-(4-fluorophenyl)-2-phenylethanone | 2-bromo-1-(4-fluorophenyl)-2-phenylethan-1-one | DTXSID20461735 | ADK-2; 2-Bromo-1-(4-fluorophenyl)-2-phenylethanone; 2-Bromo-2-phenyl-1-(4-fluorophenyl)-ethanone | 2-Bromo-2-phenyl-1-(4-fluorophenyl)-ethanone

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504766268
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766268
• Canonical Smiles: C1=CC=C(C=C1)C(C(=O)C2=CC=C(C=C2)F)Br
• IUPAC Name: 2-bromo-1-(4-fluorophenyl)-2-phenylethanone
• InChIKey: DYTDDALWSRMTDA-UHFFFAOYSA-N
• INCHI: 1S/C14H10BrFO/c15-13(10-4-2-1-3-5-10)14(17)11-6-8-12(16)9-7-11/h1-9,13H
• Isomeric SMILES: C1=CC=C(C=C1)C(C(=O)C2=CC=C(C=C2)F)Br
• Molecular Weight: 293.14
• Reaxy-Rn: 3054601
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3054601&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Alkyl-phenylketones Benzoyl derivatives Aryl alkyl ketones Fluorobenzenes Aryl fluorides Alpha-haloketones Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Alkyl-phenylketone - Phenylketone - Aryl alkyl ketone - Aryl ketone - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Alpha-haloketone - Ketone - Alkyl bromide - Organohalogen compound - Organobromide - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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): 356.4±27.0°C at 760 mmHg
• Molecular Weight: 293.130 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 291.99 Da
• Monoisotopic Mass: 291.99 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 255.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1