3-(4-Methylphenyl)benzaldehyde

Base Information

• Chemical Name: 3-(4-Methylphenyl)benzaldehyde
• CAS No.: 116470-54-3
• Molecular Formula: C14H12O
• Molecular Weight: 196.249
• Hs Code.: 2912299000
• European Community (EC) Number: 623-237-7
• DSSTox Substance ID: DTXSID30362623
• Nikkaji Number: J2.001.556J
• Wikidata: Q82145879
• ChEMBL ID: CHEMBL4475989
• Mol file: 116470-54-3.mol

Synonyms:3-(4-Methylphenyl)benzaldehyde;116470-54-3;4'-Methyl-[1,1'-biphenyl]-3-carbaldehyde;4'-Methylbiphenyl-3-carbaldehyde;4'-Methyl-biphenyl-3-carboxaldehyde;[1,1'-Biphenyl]-3-carboxaldehyde, 4'-methyl-;SCHEMBL2321575;CHEMBL4475989;DTXSID30362623;4'-Methyl-biphenyl-3-carbaldehyde;AMY20775;AKOS002683342;3-(4-Methylphenyl)benzaldehyde, 97%;4'-methyl[1,1'-biphenyl]-3-carbaldehyde;BB 0222412;FT-0642837;D97284;EN300-105255;A803620;J-003444;Z732812934

Chemical Property of 3-(4-Methylphenyl)benzaldehyde

Chemical Property:

• Vapor Pressure: 7.39E-05mmHg at 25°C
• Refractive Index: n 20/D 1.6242
• Boiling Point: 342.711 °C at 760 mmHg
• Flash Point: 190.142 °C
• PSA: 17.07000
• Density: 1.074 g/cm³
• LogP: 3.47450
• Storage Temp.: 2-8°C
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 196.088815002
• Heavy Atom Count: 15
• Complexity: 203

Purity/Quality:

99% ^*data from raw suppliers

4''-Methylbiphenyl-3-carbaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,N,Xi
• Hazard Codes: Xn,N,Xi
• Statements: 22-51/53
• Safety Statements: 61

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)C2=CC=CC(=C2)C=O
• Uses: 4''-Methylbiphenyl-3-carbaldehyde is a reagent used in the preparation of (oxo)pyrimidinecarboxylic acid ester derivatives as sodium iodide symporter inhibitors

Technology Process of 3-(4-Methylphenyl)benzaldehyde

There total 11 articles about 3-(4-Methylphenyl)benzaldehyde 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%

m-bromobenzoic aldehyde (3132-99-8) + p-tolylboronic pinacol ester (195062-57-8) → 4′-methyl-(1,1′-biphenyl)-3-carbaldehyde (116470-54-3)

Guidance literature:

With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; palladium diacetate; potassium carbonate; In neat (no solvent); at 110 ℃; for 24h; Schlenk technique; Inert atmosphere;

DOI:10.1002/adsc.201300741

Reference yield: 97.0%

m-bromobenzoic aldehyde (3132-99-8) + 4-methylphenylboronic acid (5720-05-8) → 4′-methyl-(1,1′-biphenyl)-3-carbaldehyde (116470-54-3)

Guidance literature:

With caesium carbonate; [PdCl(NNC^NHC-ⁿBu)]BF₄; In water; N,N-dimethyl-formamide; at 80 ℃; for 0.5h;

DOI:10.1021/jo060795d

Reference yield: 93.0%

4-methylphenylboronic acid (5720-05-8) + m-Chlorobenzaldehyde (587-04-2) → 4′-methyl-(1,1′-biphenyl)-3-carbaldehyde (116470-54-3)

Guidance literature:

With potassium carbonate; In water; at 80 - 90 ℃; for 16h;

DOI:10.1021/ic2000766

upstream raw materials:

1-Ethyl-1-p-tolylallyl alcohol

N,N-dimethyl-formamide

para-bromotoluene

3-Formylphenylboronic acid

Downstream raw materials:

C₂₇H₂₆N₂O₄

3,4'-dimethylbiphenyl

Refernces

• 1、 Dubbaka, Srinivas Reddy,Vogel, Pierre. "Palladium-Catalyzed Suzuki - Miyaura Cross-Couplings of Sulfonyl Chlorides and Boronic Acids". . p. 95 - 98. Retrieved 2004.
• 2、 Luan, Yu-Xin,Zhang, Tao,Yao, Wei-Wei,Lu, Ke,Kong, Lu-Yao,Lin, Yu-Tong,Ye, Mengchun. "Amide-ligand-controlled highly para-selective arylation of monosubstituted simple arenes with arylboronic acids". . p. 1786 - 1789. Retrieved 2017.
• 3、 Tomar, Ravi,Singh, Nidhi,Kumar, Neeraj,Tomar, Vartika,Chandra, Ramesh. "Base-Free Suzuki–Miyaura Coupling Reaction Using Palladium(II) Supported Catalyst in Water". . . Retrieved 2019/03/21.