benzoate - Moligand™ , CAS No.766-76-7

CAS: 766-76-7 Cat. No.: B607991 PubChem CID: 242

GRADE & PURITY Moligand™

Synonyms

CHEBI:16150 | Benzoic acid, ion(1-) | Phenylcarboxylate | Benzeneformate | STL483236 | Benzene formic acid | DTXSID4043771 | Benzenemethanoate | Phenyl carboxylic acid | Retarded BA | Phenylformate | BDBM36181 | GTPL4565 | benzoate | NCGC00247905-01 | ben

Storage

Room temperature

Specifications

Synonymes

CHEBI:16150 | Benzoic acid, ion(1-) | Phenylcarboxylate | Benzeneformate | STL483236 | Benzene formic acid | DTXSID4043771 | Benzenemethanoate | Phenyl carboxylic acid | Retarded BA | Phenylformate | BDBM36181 | GTPL4565 | benzoate | NCGC00247905-01 | ben

Spécifications et pureté

Moligand™

Conditions de stockage de stockage

Room temperature

Grade

Moligand™

Noms et identifiants

• Sourires canoniques: [O-]C(=O)c1ccccc1
• IUPAC Name: benzoate
• InChIKey: WPYMKLBDIGXBTP-UHFFFAOYSA-M
• INCHI: 1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1
• Isomères SMILES: C1=CC=C(C=C1)C(=O)[O-]
• PubChem CID: 242

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Benzoyl derivatives Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives Organic anions
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organic anion - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
• External Descriptors: a benzoate

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

Propriétés chimiques et physiques

• Poids moléculaire: 121.110 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 121.029 Da
• Monoisotopic Mass: 121.029 Da
• Topological Polar Surface Area: 40.100 Ų
• Heavy Atom Count: 9
• Formal Charge: -1
• Complexity: 98.000
• 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

Références

1. Xiao-chen Ma, Ke Wang, Xiang-kun Li, Gai-ge Liu, Hong-ying Chen, Chen-yu Piao, Shijie You.  (2023)  Elucidating the elevated salinity effect on removal of carbon and nitrogen in coupling aromatic degradation to anaerobic denitrification.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2023.143999]

2. Li Yi, Xie Shiwei, Yao Jiaxiong.  (2022)  Singlet oxygen generation for selective oxidation of emerging pollutants in a flow-by electrochemical system based on natural air diffusion cathode.  ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH,  30  (7): (17854-17864).  [PMID:36201074] [10.1007/s11356-022-23364-3]

3. Weiwei Xu, Shiping Wang, Jia Yao, Haoran Li.  (2017)  Preparation mechanism and catalytic performance of porous copper-doped calcium phosphate material.  MICROPOROUS AND MESOPOROUS MATERIALS,      [PMID:] [10.1016/j.micromeso.2017.01.004]

4. Liu Zhi, Xie Shiwei, Xiao Tian, Fang Chengyi, Liu Xixiang, Liu Yan.  (2024)  Mechanism of methylene blue degradation by three-dimensional particle electrodes: contribution of surface-bound radicals and direct electron transfer.  Reaction Kinetics Mechanisms and Catalysis,      [PMID:] [10.1007/s11144-024-02579-0]

5. Jianfei Xiao, Jifei Ma, Zhenliang Zhu, Yao-Qi Huang, Shaojun Yuan.  (2025)  Site-engineered Zr-based metal-organic frameworks for ultrahigh-performance one-step separation of methanol-to-olefins products.  Journal of Materials Chemistry A,      [PMID:] [10.1039/D5TA01372K]

6. Honglin Li, Yanwen Feng, Bingyan Lin, Shiqiang Zhang, Yijin Ren, Jun Yue.  (2025)  Polyurea-based multimodal interaction nanogels for synergistic bacterial biofilm eradication and prevention of re-colonization.  BIOMATERIALS,      [PMID:40782449] [10.1016/j.biomaterials.2025.123607]

7. Yapu Zhang, Chuanying Zhang, Mengfan Wang, Kexin Du, Xin Peng.  (2023)  Effect of macromolecular crowding on the inhibition of non-enzymatic glycation of bovine serum albumin by cichoric acid.  Food Bioscience,      [PMID:] [10.1016/j.fbio.2023.102801]

8. Wubin Liao, Peng Liao, Zheng Wang, Chenggang Ci, Shiwei Xie.  (2025)  New insight to phosphonate degradation by electrochlorination: Hypochlorous acid dominated dephosphorylation through selective attacking CP bond.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2025.132958]

Foire aux questions

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 766-76-7. InChIKey WPYMKLBDIGXBTP-UHFFFAOYSA-M.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.