4'-Bromo-2-(2-fluorophenyl)acetophenone , CAS No.898784-65-1

CAS: 898784-65-1 Cat. No.: B986569 分子式: C₁₄H₁₀BrFO 分子量: 293.14 PubChem CID: 24723942

Storage

Room temperature

Specifications

保管条件

Room temperature

名前と識別子

• カノニカル・スマイル: C1=CC=C(C(=C1)CC(=O)C2=CC=C(C=C2)Br)F
• IUPAC Name: 1-(4-bromophenyl)-2-(2-fluorophenyl)ethanone
• InChIKey: MDIICZPWRDMJQT-UHFFFAOYSA-N
• INCHI: 1S/C14H10BrFO/c15-12-7-5-10(6-8-12)14(17)9-11-3-1-2-4-13(11)16/h1-8H,9H2
• 異性体SMILES: C1=CC=C(C(=C1)CC(=O)C2=CC=C(C=C2)Br)F
• PubChem CID: 24723942
• 分子量: 293.14

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Alkyl-phenylketones Benzoyl derivatives Aryl alkyl ketones Fluorobenzenes Bromobenzenes Aryl fluorides Aryl bromides Organofluorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Alkyl-phenylketone - Phenylketone - Benzoyl - Aryl ketone - Aryl alkyl ketone - Bromobenzene - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Aryl bromide - Benzenoid - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Organobromide - Organofluoride - Organooxygen compound - Aromatic homomonocyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 293.130 g/mol
• XLogP3: 4.000
• 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: 261.000
• 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