4-Benzoylbenzoic Acid - ≥98% , CAS No.611-95-0

CAS: 611-95-0 Cat. No.: B152481 Molecular Weight: 226.23 Beilstein Registry Number: 1960220 EC Number: 210-286-0

GRADE & PURITY ≥98%

Synonyms

MFCD00002560 | SCHEMBL81964 | SY010808 | Z90122571 | B1164 | EN300-18752 | AKOS001115838 | Benzophenone-4-carboxylic acid | FT-0617635 | NSC37115 | BCP22725 | InChI=1/C14H10O3/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17/h1-9H,(H,16,17 | STK950852 | p

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

4-Benzoylbenzoic acid is a benzophenone derivative. It can undergo hydrogenolysis to 4-benzylbenzoic acid. Cotton fabrics incorporated with 4-benzoylbenzoic acid have shown pesticide degradation ability, when exposed to UV irradiation.

Specifications

Synonyms

MFCD00002560 | SCHEMBL81964 | SY010808 | Z90122571 | B1164 | EN300-18752 | AKOS001115838 | Benzophenone-4-carboxylic acid | FT-0617635 | NSC37115 | BCP22725 | InChI=1/C14H10O3/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17/h1-9H, (H, 16, 17 | STK950852 | p

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488184238
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184238
• Canonical Smiles: C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)C(=O)O
• IUPAC Name: 4-benzoylbenzoic acid
• InChIKey: IFQUPKAISSPFTE-UHFFFAOYSA-N
• INCHI: 1S/C14H10O3/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17/h1-9H,(H,16,17)
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)C(=O)O
• WGK Germany: 3
• RTECS: DG3650000
• Molecular Weight: 226.23
• Beilstein: 1960220
• Reaxy-Rn: 1960224
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1960224&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 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 - Aryl ketone - Benzoyl - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen 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)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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

BCHE Tclin Butyrylcholinesterase (7174 Activities)

Discover Target: BCHE

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

CES2 Tchem Carboxylesterase 2 (583 Activities)

Discover Target: CES2

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: It is soluble in water (partly).
• Sensitivity: air sensitive
• Melt Point(°C): 198-200°C
• Molecular Weight: 226.230 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 226.063 Da
• Monoisotopic Mass: 226.063 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 284.000
• 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

References

1. Nian Wang, Die Zhou, Huaying Liu, Yina Tu, Yanqiong Ma, Yingjie Li.  (2023)  Triplet-Excited Dissolved Organic Matter Efficiently Promoted Atmospheric Sulfate Production: Kinetics and Mechanisms.  Separations,  10  (6): (335).  [PMID:] [10.3390/separations10060335]

2. Dong Zhao, Ziyao Hu, Xin Wang, Xuezhong Gong, Yao Wang, Olga Grigoryeva, Mykhailo Danilov, Alexander Fainleib, Peter Strizhak, Jianguo Tang.  (2024)  Strongly toughened heat-resistant cyanate ester resin-based coatings doped by Tb3+-complex anchored-uCNTs with green fluorescent properties.  JOURNAL OF APPLIED POLYMER SCIENCE,      [PMID:] [10.1002/app.56479]

3. Yulin Niu, Zhongjie Cheng, Yanliang Yue, Shichao Wang, Wenfei Shen, Yao Wang, Jun Li, Matt J. Kipper, Soo Wohn Lee, Laurence A. Belfiore, Jianguo Tang.  (2025)  Strong luminescent property and high mechanical enhancement on polyethylene terephthalate through doping Tb3+-induced nanoaggreates of poly(styrene-b-acrylic acid).  POLYMER TESTING,      [PMID:] [10.1016/j.polymertesting.2025.108969]

4. Hongxing Yang, Wangjin Yang, Jiawei Ma, Chong Han.  (2024)  Heterogeneous photochemical uptake of SO2 on typical brown carbon species: A significant sulfate source.  ATMOSPHERIC ENVIRONMENT,      [PMID:] [10.1016/j.atmosenv.2024.120425]

5. Hongxing Yang, Wangjin Yang, Shiwei Lai, Fu Li, Shaojie Yang, Chong Han.  (2025)  NO2-promoted heterogeneous photochemical oxidation of SO2 to sulfates on brown carbon.  ENVIRONMENTAL POLLUTION,      [PMID:40373865] [10.1016/j.envpol.2025.126450]