2-Phenylpropane-2-thiol

Base Information

• Chemical Name: 2-Phenylpropane-2-thiol
• CAS No.: 16325-88-5
• Molecular Formula: C9H12S
• Molecular Weight: 152.26
• Hs Code.: 2930909090
• European Community (EC) Number: 837-962-3
• DSSTox Substance ID: DTXSID70433366
• Wikidata: Q72498394
• Mol file: 16325-88-5.mol

Synonyms:2-phenylpropane-2-thiol;16325-88-5;alpha,alpha-Dimethylbenzyl mercaptan;Benzenemethanethiol, alpha,alpha-dimethyl-;|A,|A-Dimethylbenzyl mercaptan;alpha,alpha-Dimethylbenzylmercaptan;2-phenylpropan-2-thiol;SCHEMBL618649;DTXSID70433366;WBDRVMIJNFZLMN-UHFFFAOYSA-N;AKOS006289235;alpha,alpha-dimethyl alpha-toluenethiol;AC-16425;CS-0237937;FT-0654482;EN300-188247;A810459;J-519565

Chemical Property of 2-Phenylpropane-2-thiol

Chemical Property:

• Vapor Pressure: 0.191mmHg at 25°C
• Refractive Index: 1.536
• Boiling Point: 217.841 °C at 760 mmHg
• PKA: 10.56±0.10(Predicted)
• Flash Point: 85.62 °C
• PSA: 38.80000
• Density: 0.991 g/cm³
• LogP: 2.85150
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 152.06597156
• Heavy Atom Count: 10
• Complexity: 101

Purity/Quality:

97% ^*data from raw suppliers

alpha,alpha-Dimethylbenzylmercaptan 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C1=CC=CC=C1)S
• Uses: ALPHA,ALPHA-DIMETHYLBENZYL MERCAPTAN (cas# 16325-88-5) is an intermediate in the synthesis of Dimepiperate (D460250), a pesticide used for weed control in rice.

Technology Process of 2-Phenylpropane-2-thiol

There total 9 articles about 2-Phenylpropane-2-thiol 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: 95.0%

2-(2-phenyl)propyl thiolacetate (163457-05-4) → α,α-dimethylbenzylmercaptan (16325-88-5)

Guidance literature:

With sodium methylate; In methanol;

Reference yield: 39.0%

1-methyl-1-phenylethyl alcohol (617-94-7) → α,α-dimethylbenzylmercaptan (16325-88-5) + isopropenylbenzene (98-83-9,6144-04-3,25014-31-7,42612-14-6)

Guidance literature:

With Lawessons reagent; In toluene; for 3h; Heating;

Reference yield: 30.0%

1-methyl-1-phenylethyl alcohol (617-94-7) → α,α-dimethylbenzylmercaptan (16325-88-5)

Guidance literature:

With Lawessons reagent; In toluene; at 110 ℃; for 3h; Inert atmosphere;

DOI:10.1021/jacs.7b02571

upstream raw materials:

bis(1-methyl-1-phenylethyl)disulfide

2-nitro-2-phenylpropane

1-methyl-1-phenylethyl alcohol

2-(2-phenyl)propyl thiolacetate

Downstream raw materials:

1-Methyl-1-phenylethyl benzenethiosulfinate

methyl (4-(2-(1-methyl-1-phenylethylthio)ethyl)-3,4-dihydro-2H-1,4-benzoxazin-8-yloxy)acetate

dimepiperate

triethylamine hydrochloride