Ethanone, 1-[4-(dimethylamino)phenyl]-2-hydroxy-2-phenyl- , CAS No.6317-85-7

CAS: 6317-85-7 Cat. No.: E1059344 Molecular Weight: 255.32 EC Number: 228-659-1 PubChem CID: 95446

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN(C)C1=CC=C(C=C1)C(=O)C(C2=CC=CC=C2)O
• IUPAC Name: 1-[4-(dimethylamino)phenyl]-2-hydroxy-2-phenylethanone
• InChIKey: SOLBSNQBVLAREX-UHFFFAOYSA-N
• INCHI: 1S/C16H17NO2/c1-17(2)14-10-8-13(9-11-14)16(19)15(18)12-6-4-3-5-7-12/h3-11,15,18H,1-2H3
• Isomeric SMILES: CN(C)C1=CC=C(C=C1)C(=O)C(C2=CC=CC=C2)O
• PubChem CID: 95446
• Molecular Weight: 255.32

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Benzoins
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoins
• Alternative Parents: Alkyl-phenylketones Dialkylarylamines Benzoyl derivatives Aryl alkyl ketones Aniline and substituted anilines Acyloins Alpha-hydroxy ketones Secondary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoin - Alkyl-phenylketone - Phenylketone - Benzoyl - Tertiary aliphatic/aromatic amine - Aryl ketone - Aryl alkyl ketone - Dialkylarylamine - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - Acyloin - Alpha-hydroxy ketone - Ketone - Secondary alcohol - Tertiary amine - Organooxygen compound - Organonitrogen compound - Organic oxide - Aromatic alcohol - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Alcohol - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoins. These are organic compounds containing a 1,2-hydroxy ketone attached to two phenyl groups.
• 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: 255.310 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 255.126 Da
• Monoisotopic Mass: 255.126 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 289.000
• 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