4-Methylbenzenesulfinamide

Base Information

• Chemical Name: 4-Methylbenzenesulfinamide
• CAS No.: 6873-55-8
• Molecular Formula: C7H9NOS
• Molecular Weight: 155.221
• DSSTox Substance ID: DTXSID60343102
• Nikkaji Number: J62.905G
• Mol file: 6873-55-8.mol

Synonyms:4-Methylbenzenesulfinamide;6873-55-8;4-METHYL-BENZENESULFINAMIDE;Benzenesulfinamide, 4-methyl-;4-methylbenzene-1-sulfinamide;MFCD02093698;p-tolylsulfinamide;p-toluenesulfinamide;p-Toluenesulfinylamide;R-4-methylbenzenesulfinamide;MFCD06858375;p-toluene sulfinamide;R-p-Toluene sulfonamide;PARA-TOLENESULFINAMIDE;4-Methylbenzenesulfinamide #;SCHEMBL358582;(R)-4-Methylbezenesulfinamide;(R)-(')-p-Toluenesulfinamide;(R)-(?)-p-Toluenesulfinamide;DTXSID60343102;XJA08985;6-chloro-4-methyl-2H-chromen-2-one;AKOS002665446;SB75819;SY114833;SY261118;Benzenesulfinamide, 4-methyl-, [S(R)]-;CS-0153012;FT-0656545;FT-0657477;A813231;A817450

Chemical Property of 4-Methylbenzenesulfinamide

Chemical Property:

• Melting Point: 118-121 °C(lit.)
• Boiling Point: 322.4±35.0 °C(Predicted)
• PKA: 9.52±0.40(Predicted)
• PSA: 62.30000
• Density: 1.28±0.1 g/cm3(Predicted)
• LogP: 2.54230
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 155.04048508
• Heavy Atom Count: 10
• Complexity: 130

Purity/Quality:

99%min. ^*data from raw suppliers

4-Methylbenzenesulfinamide 97% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)S(=O)N

Technology Process of 4-Methylbenzenesulfinamide

There total 19 articles about 4-Methylbenzenesulfinamide 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: 93.0%

methyl p-toluene sulfinate (672-78-6) → p-tolylsulfinyl amide (6873-55-8)

Guidance literature:

methyl p-toluene sulfinate; With lithium hexamethyldisilazane; In tetrahydrofuran; at -78 - 20 ℃;

With water; ammonium chloride; In tetrahydrofuran; at 20 ℃; for 1h;

DOI:10.1021/ol052250w

Reference yield: 88.0%

para-thiocresol (106-45-6) → p-tolylsulfinyl amide (6873-55-8)

Guidance literature:

With methanol; [2,2]bipyridinyl; O-pivaloylhydroxylamine trifluoromethanesulfonate salt; iron(II) chloride; In dichloromethane; at 25 ℃; for 16h; Reagent/catalyst; Sealed tube;

DOI:10.1002/anie.202011138

Reference yield: 86.0%

sodium 4-methylbenzenesulfinate (824-79-3) → p-tolylsulfinyl amide (6873-55-8)

Guidance literature:

sodium 4-methylbenzenesulfinate; With oxalyl dichloride; In toluene; at 20 ℃; for 1h;

With ammonium hydroxide; In ethyl acetate; toluene; at 20 ℃; for 1h;

DOI:10.1002/adsc.200606040

upstream raw materials:

4-methylbenzenesulfinyl chloride

4-methyl-4'-nitro-diphenyl sulphoxide

C₁₃H₁₂N₂O₃S

methyl p-toluene sulfinate

Downstream raw materials:

toluene-4-sulfonamide

(1,2,2-trimethylpropylidene)-p-toluenesulfinamide

N-(α-methyl-benzylidene)-p-toluenesulfinamide

N-(α-methyl-4-methoxybenzylidene)-p-toluenesulfinamide

Refernces

• 1、 -. "CYCLIC COMPOUNDS AND METHODS OF USING SAME". Page/Page column 256-257. . Retrieved 2021/06/11.
• 2、 Agarwal, Sameer,Sasane, Santosh,Shah, Hardik A.,Pethani, Jignesh P.,Deshmukh, Prashant,Vyas, Vismit,Iyer, Pravin,Bhavsar, Harsh,Viswanathan, Kasinath,Bandyopadhyay, Debdutta,Giri, Poonam,Mahapatra, Jogeswar,Chatterjee, Abhijit,Jain, Mukul R.,Sharma, Rajiv. "Discovery of N-Cyano-sulfoximineurea Derivatives as Potent and Orally Bioavailable NLRP3 Inflammasome Inhibitors". supporting information. p. 414 - 418. Retrieved 2020/03/13.