104351-51-1

Basic information

• Product Name: 2-[(4-METHYLBENZYL)SULFANYL]BENZENECARBOXYLIC ACID
• Synonyms: 2-[(4-METHYLBENZYL)SULFANYL]BENZENECARBOXYLIC ACID;Benzoic acid, 2-[[(4-methylphenyl)methyl]thio]-;2-[[(4-Methylphenyl)methyl]thio]benzoic acid
• CAS NO: 104351-51-1
• Molecular Formula: C₁₅H₁₄O₂S
• Molecular Weight: 258.34
• Mol File: 104351-51-1.mol
• Article Data: 2

Chemical Properties

• Melting Point: 183-187°C
• Boiling Point: 419.5°Cat760mmHg
• Flash Point: 207.5°C
• Appearance: /
• Density: 1.24
• Vapor Pressure: 8.69E-08mmHg at 25°C
• Refractive Index: 1.643
• Storage Temp.: 2-8°C
• CAS DataBase Reference: 2-[(4-METHYLBENZYL)SULFANYL]BENZENECARBOXYLIC ACID(CAS DataBase Reference)
• NIST Chemistry Reference: 2-[(4-METHYLBENZYL)SULFANYL]BENZENECARBOXYLIC ACID(104351-51-1)
• EPA Substance Registry System: 2-[(4-METHYLBENZYL)SULFANYL]BENZENECARBOXYLIC ACID(104351-51-1)

Safety Data

• HazardClass: IRRITANT
• Hazardous Substances Data: 104351-51-1(Hazardous Substances Data)

Usage

General Description

2-[(4-Methylbenzyl)sulfanyl]benzenecarboxylic acid is a compound with the chemical formula C15H14O2S. It is a benzene derivative with a carboxylic acid group and a sulfanyl (thiol) functional group attached to the benzene ring. This chemical is used in various industrial applications, including as a building block in the synthesis of pharmaceuticals and agrochemicals. It may also be utilized as a reagent in organic synthesis and as a precursor in the production of specialty chemicals. The compound's properties and reactivity make it a versatile and valuable ingredient in the manufacturing of a wide range of products.

InChI:InChI=1/C15H14O2S/c1-11-6-8-12(9-7-11)10-18-14-5-3-2-4-13(14)15(16)17/h2-9H,10H2,1H3,(H,16,17)

Upstream product

• 104-81-4 4-Methylbenzyl bromide 
• 147-93-3 Thiosalicylic acid 

Downstream Products

• 146852-89-3 2-(4-methyl-benzylsulfinyl)-benzoic acid 
• 104351-60-2 2-(4-methylbenzylsulfinyl) benzamide 
• 104351-56-6 N-Hydroxy-2-(4-methyl-benzylsulfanyl)-benzamide 

Relevant articles and documents

Synthesis and Crystal Structures of Diaryl Thioethers and Aryl Benzyl Thioethers Derived from Thiosalicylic Acid

Abstract: Reaction of thiosalicylic acid and iodobenzene or 1-fluoro-2-nitrobenzene in the presence of two equiv. of K2CO3 in acetone–water afforded the according diaryl thioethers 1 and 2 bearing carboxyl groups. Treatment of thiosalicylic acid with benzyl bromide-type compounds under similar reaction conditions gave aryl benzyl thioethers 3–8 in excellent yields. Moreover, reactions of thiosalicylic acid and benzyl bromide in the presence of excess K2CO3 led to isolation of compound 9 (Leka et al. in Acta Cryst E69:o285–0286, 2013) through further esterification of the carboxyl group. Crystal structures of 2, 5–7 and 9 (Leka et al. in Acta Cryst E69:o285–0286, 2013), along with their spectroscopic properties are reported. Weak hydrogen-bonding interactions exist in compound 2 and isomers 5–7. Compounds 2 and 7 crystallize in the monoclinic space group P21/n and C2/c, respectively, with a = 12.04(3), b = 7.311(19), C=14.22(4) ?, β = 93.94(3)°, and Z = 4 for 2, and a = 14.934(13), b = 5.116(5), C=33.76(3) ?, β = 91.523(12)°, and Z = 8 for 7. The unit cell of 5 has triclinic P-1 symmetry with the cell parameters a = 5.4334(14), b = 7.7787(19), C=16.488(4) ?, α = 76.601(3)°, β = 86.078(3)°, γ = 70.772(3)°, and Z = 2 for 5. Compound 6 crystallizes in the orthorhombic space group Pbca with a = 15.1881(12), b = 7.3288(6), C=23.7366(19) ?, and Z = 8. Graphical Abstract: Reactions of thiosalicylic acid and a series of aryl- or benzyl halides in the presence of K2CO3 in acetone–water resulted in the formation of according diaryl thioethers and aryl benzyl thioethers in excellent yields.