2-(3-Cyanophenyl)-4'-iodoacetophenone - ≥95% , CAS No.898784-39-9

CAS: 898784-39-9 Cat. No.: C947386 Molecular Weight: 347.155 PubChem CID: 24723928

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)C#N)CC(=O)C2=CC=C(C=C2)I
• IUPAC Name: 3-[2-(4-iodophenyl)-2-oxoethyl]benzonitrile
• InChIKey: NZLFMALWMSEJAH-UHFFFAOYSA-N
• INCHI: 1S/C15H10INO/c16-14-6-4-13(5-7-14)15(18)9-11-2-1-3-12(8-11)10-17/h1-8H,9H2
• Isomeric SMILES: C1=CC(=CC(=C1)C#N)CC(=O)C2=CC=C(C=C2)I
• PubChem CID: 24723928
• Molecular Weight: 347.155

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 Benzonitriles Aryl alkyl ketones Iodobenzenes Aryl iodides Nitriles Organopnictogen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Alkyl-phenylketone - Phenylketone - Benzonitrile - Benzoyl - Aryl alkyl ketone - Aryl ketone - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Monocyclic benzene moiety - Benzenoid - Ketone - Carbonitrile - Nitrile - Organic nitrogen compound - Organohalogen compound - Organoiodide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - 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

• Molecular Weight: 347.150 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 346.981 Da
• Monoisotopic Mass: 346.981 Da
• Topological Polar Surface Area: 40.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 338.000
• 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