2-(2-Bromophenyl)-3'-cyanoacetophenone , CAS No.898784-10-6

CAS: 898784-10-6 Cat. No.: B974923 分子式: C₁₅H₁₀BrNO 分子量: 300.16 PubChem CID: 24723908

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=CC(=C2)C#N)Br
• IUPAC Name: 3-[2-(2-bromophenyl)acetyl]benzonitrile
• InChIKey: XPXOEIWMBBGJLE-UHFFFAOYSA-N
• INCHI: 1S/C15H10BrNO/c16-14-7-2-1-5-12(14)9-15(18)13-6-3-4-11(8-13)10-17/h1-8H,9H2
• 異性体SMILES: C1=CC=C(C(=C1)CC(=O)C2=CC=CC(=C2)C#N)Br
• PubChem CID: 24723908
• 分子量: 300.16

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 Benzonitriles Aryl alkyl ketones Bromobenzenes Aryl bromides Nitriles Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Alkyl-phenylketone - Phenylketone - Benzonitrile - Benzoyl - Aryl alkyl ketone - Aryl ketone - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Ketone - Carbonitrile - Nitrile - Organic nitrogen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organic oxygen 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: 300.150 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 298.995 Da
• Monoisotopic Mass: 298.995 Da
• Topological Polar Surface Area: 40.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 346.000
• 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