2,2'-Dihydroxy-4-(octyloxy)benzophenone , CAS No.85-24-5

CAS: 85-24-5 Cat. No.: D1051587 Molecular Weight: 342.43 EC Number: 201-594-6 PubChem CID: 6801

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2O)O
• IUPAC Name: (2-hydroxy-4-octoxyphenyl)-(2-hydroxyphenyl)methanone
• InChIKey: XRCGPZWJUXJKJF-UHFFFAOYSA-N
• INCHI: 1S/C21H26O4/c1-2-3-4-5-6-9-14-25-16-12-13-18(20(23)15-16)21(24)17-10-7-8-11-19(17)22/h7-8,10-13,15,22-23H,2-6,9,14H2,1H3
• Isomeric SMILES: CCCCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2O)O
• PubChem CID: 6801
• Molecular Weight: 342.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Aryl ketone - Phenol ether - Benzoyl - Phenoxy compound - Phenol - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Vinylogous acid - Ketone - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a 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: 342.400 g/mol
• XLogP3: 6.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 342.183 Da
• Monoisotopic Mass: 342.183 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 384.000
• 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