2-(4-Chlorobenzoyl)benzoic acid - ≥98%(GC) , CAS No.85-56-3

CAS: 85-56-3 Cat. No.: C134046 Molecular Weight: 260.67 Beilstein Registry Number: 10750 EC Number: 201-615-9

GRADE & PURITY ≥98%(GC)

Synonyms

DG49767900 | W-104078 | UNII-3U7W4YOY3R | EN300-19298 | p-Chlorobenzoylbenzoic acid | 1-carboxy-2-(4-chlorophenylcarbonyl)benzene | 2-(4'-chlorobenzoyl)benzoic acid | 2-(4-Chlorobenzoyl)benzoic acid | 2-(4-Chloro-benzoyl)-benzoic acid | 2-(4-chlorobenzoyl

Storage

Room temperature

Shipped In

Normal

Overview

2-(4-Chlorobenzoyl)benzoic acid forms complexes with europium and terbium having photoluminescence properties.
2-(4-Chlorobenzoyl)benzoic acid was used in the preparation of bisphthalazinone monomers, required for the synthesis of phthalazinone containing poly(arylene ether)s, poly(arylene thioether)s and poly(arylene sulfone)s.

Specifications

Synonyms

DG49767900 | W-104078 | UNII-3U7W4YOY3R | EN300-19298 | p-Chlorobenzoylbenzoic acid | 1-carboxy-2-(4-chlorophenylcarbonyl)benzene | 2-(4'-chlorobenzoyl)benzoic acid | 2-(4-Chlorobenzoyl)benzoic acid | 2-(4-Chloro-benzoyl)-benzoic acid | 2-(4-chlorobenzoyl

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488183806
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183806
• Canonical Smiles: C1=CC=C(C(=C1)C(=O)C2=CC=C(C=C2)Cl)C(=O)O
• IUPAC Name: 2-(4-chlorobenzoyl)benzoic acid
• InChIKey: YWECCEXWKFHHQJ-UHFFFAOYSA-N
• INCHI: 1S/C14H9ClO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8H,(H,17,18)
• Isomeric SMILES: C1=CC=C(C(=C1)C(=O)C2=CC=C(C=C2)Cl)C(=O)O
• WGK Germany: 3
• Molecular Weight: 260.67
• Beilstein: 10750
• Reaxy-Rn: 649894
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=649894&ln=

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 Benzoic acids Benzoyl derivatives Chlorobenzenes Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - Benzoic acid or derivatives - Benzoic acid - Aryl ketone - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Ketone - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organochloride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen 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

Associated Targets(Human)

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

blaVIM-2 Beta-lactamase VIM-2 (381 Activities)

Discover Target: blaVIM-2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NS3 NS3 (1121 Activities)

Discover Target: NS3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 148-152°C
• Molecular Weight: 260.670 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 260.024 Da
• Monoisotopic Mass: 260.024 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 321.000
• 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