2-Benzylbenzoic acid

Base Information

• Chemical Name: 2-Benzylbenzoic acid
• CAS No.: 612-35-1
• Molecular Formula: C14H12O2
• Molecular Weight: 212.248
• Hs Code.: 2916399090
• European Community (EC) Number: 210-305-2
• NSC Number: 74872
• UNII: XGQ9B53P0K
• DSSTox Substance ID: DTXSID20210104
• Nikkaji Number: J95.771B
• Wikidata: Q27293838
• Metabolomics Workbench ID: 125233
• ChEMBL ID: CHEMBL1879588
• Mol file: 612-35-1.mol

Synonyms:2-Benzylbenzoic acid;612-35-1;alpha-Phenyl-o-toluic acid;o-Benzylbenzoic acid;2-(PHENYLMETHYL)BENZOIC ACID;UNII-XGQ9B53P0K;XGQ9B53P0K;CHEMBL1879588;EINECS 210-305-2;MFCD00002484;NSC-74872;2-BenzYl-Benzoic Acid;benzyl-benzoic acid;2-Benzyl-benzoesaure;o-benzyl-benzoic acid;alpha -Phenyl-o-toluic acid;NCIOpen2_003900;Oprea1_592465;SCHEMBL23003;2-(phenylmethyl) benzoic acid;BENZYLBENZOIC ACID, O-;DTXSID20210104;Benzoic acid, 2-(phenylmethyl)-;alpha-Phenyl-o-toluic acid, 97%;BCP10381;NSC74872;BDBM50129031;NSC 74872;STL280198;.ALPHA.-PHENYL-O-TOLUIC ACID;ALPHA-PHENYL-ORTHO-TOLUIC ACID;.ALPHA.-PHENYL-2-TOLUIC ACID;AKOS000120266;O-DIPHENYLMETHANECARBOXYLIC ACID;CS-W015011;HY-W014295;NCGC00166230-01;O-TOLUIC ACID, .ALPHA.-PHENYL-;AS-57303;SY045478;FT-0632553;EN300-20319;D70418;A833114;Q27293838;Z104477732;17d

Chemical Property of 2-Benzylbenzoic acid

Chemical Property:

• Vapor Pressure: 6.52E-06mmHg at 25°C
• Melting Point: 112-115 °C(lit.)
• Refractive Index: 1.605
• Boiling Point: 363.2 °C at 760 mmHg
• PKA: 4.13±0.36(Predicted)
• Flash Point: 168.6 °C
• PSA: 37.30000
• Density: 1.17g/cm³
• LogP: 2.97560
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 212.083729621
• Heavy Atom Count: 16
• Complexity: 231

Purity/Quality:

99% ^*data from raw suppliers

2-BenzylbenzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CC2=CC=CC=C2C(=O)O

Technology Process of 2-Benzylbenzoic acid

There total 45 articles about 2-Benzylbenzoic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 99.0%

potassium o-benzoylbenzoate (16463-33-5) → 2-Benzylbenzoic acid (612-35-1)

Guidance literature:

With hydrogenchloride; palladium 10% on activated carbon; zinc; In methanol; water; at 20 ℃;

DOI:10.1021/jo500801t

Reference yield: 93.0%

2-benzyl-benzonitrile (56153-61-8) → 2-Benzylbenzoic acid (612-35-1)

Guidance literature:

With potassium hydroxide; In ethylene glycol; Reflux;

DOI:10.1021/ol200425c

Reference yield: 87.0%

2-benzyl-benzoic acid methyl ester (6962-60-3) → 2-Benzylbenzoic acid (612-35-1)

Guidance literature:

With water; potassium hydroxide; In methanol; for 4h; Reflux; Schlenk technique; Inert atmosphere;

DOI:10.1021/acs.orglett.0c00579

upstream raw materials:

2-Benzoylbenzoic acid

2-benzofuran-1(3H)-one

benzene

3-phenylphthalide

Downstream raw materials:

9-phenylanthracene

allyl 2-benzylbenzoate

o-Thiolcarbophenoxydiphenylmethan

2-cyclohexylmethyl-benzoic acid

Refernces

• 1、 Zhu, Lei,Ren, Xiaojian,Yu, Yinghua,Ou, Pengcheng,Wang, Zhi-Xiang,Huang, Xueliang. "Palladium-Catalyzed Three-Component Coupling Reaction of o-Bromobenzaldehyde, N-Tosylhydrazone, and Methanol". . p. 2087 - 2092. Retrieved 2020/03/04.
• 2、 Aand, Dnyaneshwar,Karekar, Sanjeev,Mahajan, Bhushan,Pawar, Amit B.,Singh, Ajay K.. "Controlled photo-flow oxidative reaction (UV-FOR) platform for ultra-fast phthalide and API synthesis". . p. 4584 - 4590. Retrieved 2018/10/23.