4-[4-(2-Carboxybenzoyl)phenyl]butyric acid - ≥98% , CAS No.80866-86-0

CAS: 80866-86-0 Cat. No.: C472645 Peso molecular: 312.32

GRADE & PURITY ≥98%

Storage

Room temperature

Descripción general

Description

4-[4-(2-Carboxybenzoyl)phenyl]butyric acid may be used in chemical synthesis.

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C(=C1)C(=O)C2=CC=C(C=C2)CCCC(=O)O)C(=O)O
• IUPAC Name: 2-[4-(3-carboxypropyl)benzoyl]benzoic acid
• InChIKey: PBCSZTCIOAKNOF-UHFFFAOYSA-N
• INCHI: 1S/C18H16O5/c19-16(20)7-3-4-12-8-10-13(11-9-12)17(21)14-5-1-2-6-15(14)18(22)23/h1-2,5-6,8-11H,3-4,7H2,(H,19,20)(H,22,23)
• Isómeros SMILES: C1=CC=C(C(=C1)C(=O)C2=CC=C(C=C2)CCCC(=O)O)C(=O)O
• WGK Alemania: 3
• Peso molecular: 312.32
• Reaxy-Rn: 3397753
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3397753&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Benzoic acids Benzoyl derivatives Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Aryl ketone - Ketone - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: 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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 312.300 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 312.1 Da
• Monoisotopic Mass: 312.1 Da
• Topological Polar Surface Area: 91.700 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 437.000
• 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