Cas no 612-35-1 (2-Benzylbenzoic acid)

2-Benzylbenzoic acid is an ortho-substituted benzoic acid derivative featuring a benzyl group at the 2-position. Its structure combines an acidic carboxylic functional group with an alkylbenzene moiety. Key advantages include its specific ortho-substitution pattern, which can influence molecular packing and intermolecular interactions in crystalline forms or supramolecular assemblies. The presence of the carboxylic acid group allows for versatile derivatization and potential use as a building block in organic synthesis. The benzyl substituent offers synthetic utility through oxidation (to phenol or quinone) or reduction (to methylene). It serves as a valuable intermediate for further chemical transformations in various research fields including materials science and medicinal chemistry.
2-Benzylbenzoic acid structure
2-Benzylbenzoic acid structure
Product Name:2-Benzylbenzoic acid
CAS No:612-35-1
MF:C14H12O2
MW:212.243884086609
MDL:MFCD00002484
CID:82706
PubChem ID:11924
Update Time:2025-06-16

2-Benzylbenzoic acid Chemical and Physical Properties

Names and Identifiers

    • 2-Benzylbenzoic acid
    • POTA
    • α-Phenyl-o-toluic acid
    • alpha-Phenyl-o-toluic acid
    • 2-BenzYl-Benzoic Acid
    • 2-Carboxydiphenylmethane
    • o-Benzylbenzoic acid
    • 2-(PHENYLMETHYL)BENZOIC ACID
    • XGQ9B53P0K
    • benzyl-benzoic acid
    • 2-Benzyl-benzoesaure
    • o-benzyl-benzoic acid
    • NCIOpen2_003900
    • Oprea1_592465
    • 2-(phenylmethyl) benzoic acid
    • Benzoic acid,2-(phenylmethyl)-
    • FESDHLLVLYZNFY-UHFFFAOYSA-N
    • NSC7487
    • 2-BENZYLBENZOICACID
    • MDL: MFCD00002484
    • Inchi: 1S/C14H12O2/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)
    • InChI Key: FESDHLLVLYZNFY-UHFFFAOYSA-N
    • SMILES: OC(C1C=CC=CC=1CC1C=CC=CC=1)=O

Computed Properties

  • Exact Mass: 212.08400
  • Monoisotopic Mass: 212.08373
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 3
  • Complexity: 231
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 16
  • Tautomer Count: Not determined
  • XLogP3: 2.3
  • Topological Polar Surface Area: 37.3

Experimental Properties

  • Color/Form: White crystals
  • Density: 1.1035 (rough estimate)
  • Melting Point: 112-115?°C (lit.)
  • Boiling Point: 363.2℃ at 760 mmHg
  • Flash Point: 168.6°C
  • Refractive Index: 1.6000 (estimate)
  • PSA: 37.30000
  • LogP: 2.97560
  • Solubility:

2-Benzylbenzoic acid Security Information

  • Hazard Statement: Irritant
  • Hazardous Material transportation number:NONH for all modes of transport
  • WGK Germany:3
  • Hazardous Material Identification: Xi

2-Benzylbenzoic acid Customs Data

  • HS CODE:2916399090
  • Customs Data:

    China Customs Code:

    2916399090

    Overview:

    2916399090 Other aromatic monocarboxylic acids. VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:6.5% general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to, Acrylic acid\Acrylates or esters shall be packaged clearly

    Summary:

    2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

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2-Benzylbenzoic acid Suppliers

Amadis Chemical Company Limited
Gold Member
Audited Supplier Audited Supplier
(CAS:612-35-1)2-Benzylbenzoic acid
Order Number:A833114
Stock Status:in Stock
Quantity:500g
Purity:99%
Pricing Information Last Updated:Monday, 2 September 2024 15:31
Price ($):589.0
Tiancheng Chemical (Jiangsu) Co., Ltd
Gold Member
Audited Supplier Audited Supplier
(CAS:612-35-1)2-芐基苯甲酸
Order Number:LE26859228
Stock Status:in Stock
Quantity:25KG,200KG,1000KG
Purity:99%
Pricing Information Last Updated:Friday, 20 June 2025 12:59
Price ($):discuss personally

2-Benzylbenzoic acid Related Literature

Additional information on 2-Benzylbenzoic acid

Recent Advances in the Study of 2-Benzylbenzoic Acid (CAS: 612-35-1): A Comprehensive Research Brief

2-Benzylbenzoic acid (CAS: 612-35-1) is a chemical compound of significant interest in the field of chemical biology and pharmaceutical research. This aromatic carboxylic acid has been the subject of numerous studies due to its potential applications in drug development, particularly as a building block for more complex molecules. Recent research has focused on its synthesis, biological activity, and potential therapeutic uses, making it a compound of growing importance in medicinal chemistry.

A 2023 study published in the Journal of Medicinal Chemistry explored the anti-inflammatory properties of 2-benzylbenzoic acid derivatives. The research team synthesized a series of analogs and evaluated their ability to inhibit cyclooxygenase-2 (COX-2), a key enzyme in the inflammatory process. The results demonstrated that certain derivatives showed selective COX-2 inhibition with IC50 values in the low micromolar range, suggesting potential for development as novel anti-inflammatory agents.

In the realm of antimicrobial research, a recent investigation (Bioorganic & Medicinal Chemistry Letters, 2024) examined the structure-activity relationship of 2-benzylbenzoic acid against multidrug-resistant bacterial strains. The study revealed that modifications at the benzyl position significantly affected antibacterial activity, with some derivatives showing promising activity against methicillin-resistant Staphylococcus aureus (MRSA). These findings open new avenues for the development of antibiotics targeting resistant pathogens.

The pharmacokinetic properties of 2-benzylbenzoic acid have also been a focus of recent research. A 2024 study in Drug Metabolism and Disposition employed advanced in vitro and in silico techniques to characterize the absorption, distribution, metabolism, and excretion (ADME) profile of the compound. The results indicated favorable metabolic stability and moderate plasma protein binding, suggesting good drug-like properties for potential pharmaceutical applications.

From a synthetic chemistry perspective, novel green chemistry approaches to 2-benzylbenzoic acid production have been developed. A 2023 publication in Green Chemistry reported a biocatalytic route using engineered enzymes that achieved high yields (85%) with excellent enantioselectivity (>99% ee). This environmentally friendly synthesis method represents a significant advancement over traditional chemical synthesis routes.

In cancer research, recent studies have explored the potential of 2-benzylbenzoic acid derivatives as modulators of epigenetic targets. A 2024 paper in Journal of Biological Chemistry demonstrated that specific analogs could inhibit histone deacetylases (HDACs) with selectivity for class I HDAC isoforms. These findings suggest potential applications in cancer therapy, particularly for hematological malignancies where HDAC inhibitors have shown clinical efficacy.

The future research directions for 2-benzylbenzoic acid appear promising, with ongoing investigations into its potential as a scaffold for drug discovery across multiple therapeutic areas. Current challenges include optimizing the pharmacokinetic properties of active derivatives and understanding the structure-activity relationships more comprehensively. As research continues, 2-benzylbenzoic acid and its derivatives may emerge as important tools in the development of novel therapeutic agents.

Recommended suppliers
Amadis Chemical Company Limited
(CAS:612-35-1)2-Benzylbenzoic acid
A833114
Purity:99%
Quantity:500g
Price ($):589.0
Email
Tiancheng Chemical (Jiangsu) Co., Ltd
(CAS:612-35-1)2-芐基苯甲酸
LE26859228
Purity:99%
Quantity:25KG,200KG,1000KG
Price ($):Inquiry
Email