4'-Bromo-2'-fluoro-3-phenylpropiophenone , CAS No.898764-54-0

CAS: 898764-54-0 Cat. No.: B1232014 Summenformel: C₁₅H₁₂BrFO Molekulargewicht: 307.162 PubChem CID: 24725594

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Verschickt in

Normal

Namen und Kennungen

Kanonisches Lächeln

C1=CC=C(C=C1)CCC(=O)C2=C(C=C(C=C2)Br)F

IUPAC Name

1-(4-bromo-2-fluorophenyl)-3-phenylpropan-1-one

InChIKey

WZFGKUHXSCEYTQ-UHFFFAOYSA-N

INCHI

1S/C15H12BrFO/c16-12-7-8-13(14(17)10-12)15(18)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2

Isomere SMILES

C1=CC=C(C=C1)CCC(=O)C2=C(C=C(C=C2)Br)F

PubChem CID

24725594

Molekulargewicht

307.162

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Linear 1,3-diarylpropanoids
      • Subclass Chalcones and dihydrochalcones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: Retro-dihydrochalcones
• Alternative Parents: Alkyl-phenylketones Butyrophenones Benzoyl derivatives Aryl alkyl ketones Fluorobenzenes Bromobenzenes Aryl fluorides Aryl bromides Vinylogous halides Organofluorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retro-dihydrochalcone - Alkyl-phenylketone - Butyrophenone - Phenylketone - Benzoyl - Aryl ketone - Aryl alkyl ketone - Bromobenzene - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl bromide - Monocyclic benzene moiety - Aryl halide - Benzenoid - Vinylogous halide - Ketone - Organooxygen compound - Organofluoride - Organobromide - Organohalogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as retro-dihydrochalcones. These are a form of normal dihydrochalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 307.160 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 306.006 Da
• Monoisotopic Mass: 306.006 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 276.000
• 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

Häufig gestellte Fragen

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 898764-54-0, the molecular formula is C15H12BrFO, and the molecular weight is 307.162 g/mol. InChIKey WZFGKUHXSCEYTQ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.