(3-Methylphenyl)methanethiol

Base Information

• Chemical Name: (3-Methylphenyl)methanethiol
• CAS No.: 25697-56-7
• Molecular Formula: C8H10S
• Molecular Weight: 138.233
• Hs Code.: 2930909090
• European Community (EC) Number: 679-019-7
• DSSTox Substance ID: DTXSID20384218
• Nikkaji Number: J1.895.499K
• Wikidata: Q82176191
• Mol file: 25697-56-7.mol

Synonyms:(3-methylphenyl)methanethiol;25697-56-7;3-METHYLBENZYL MERCAPTAN;3-methylbenzylthiol;3-METHYLBENZYLMERCAPTAN;m-tolylmethanethiol;3-Methylbenzenemethanethiol;Benzenemethanethiol,3-methyl-;m-methylbenzyl mercaptan;Benzenemethanethiol, 3-methyl-;m-methylbenzylmercaptan;3-methyl-benzenemethanethiol;SCHEMBL443083;DTXSID20384218;MFCD00022075;AKOS000169082;AT13701;PS-4700;IMIDAZOLETRIFLUOROMETHANESULFONATESA&;FT-0616133;FT-0616141;EN300-65303

Chemical Property of (3-Methylphenyl)methanethiol

Chemical Property:

• Vapor Pressure: 0.199mmHg at 25°C
• Refractive Index: 1.5630
• Boiling Point: 217 °C at 760 mmHg
• Flash Point: 85.3 °C
• PSA: 38.80000
• Density: 1.015 g/cm³
• LogP: 2.42480
• Sensitive.: Air Sensitive
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 138.05032149
• Heavy Atom Count: 9
• Complexity: 80.6

Purity/Quality:

99% ^*data from raw suppliers

(3-Methylphenyl)methanethiol 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 20/21/22
• Safety Statements: 23-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC=C1)CS

Technology Process of (3-Methylphenyl)methanethiol

There total 7 articles about (3-Methylphenyl)methanethiol 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:

1-Methyl-3-octylsulfanylmethyl-benzene → dioctyl disulfide (822-27-5) + Octanethiol (111-88-6) + 1,2-di-m-tolylethane (4662-96-8) + 3-(methylphenyl)methanethiol (25697-56-7) + m-xylene (108-38-3,104809-90-7) + 1-methyl-3-nonylbenzene

Guidance literature:

With hydrogen; In acetone; at -78 ℃; for 0.0833333h; under 3.5 Torr; Mechanism; Product distribution; other alkyl substituted-benzyl sulfides and alkyl sulfides, competition with n-octyl benzyl sulfide, reaction rate relative to n-octyl benzyl sulfide, microwave generation of H from H₂;

DOI:10.1021/jo9615615

Reference yield:

C10H12OS → 3-(methylphenyl)methanethiol (25697-56-7)

Guidance literature:

With sodium hydroxide; In ethanol; water; at 20 ℃; for 2h; Cooling with ice;

Reference yield:

3-methylbenzyl alcohol (587-03-1) → 3-(methylphenyl)methanethiol (25697-56-7)

Guidance literature:

With hydrogen bromide; thiourea; at 100 ℃; for 30h; Heating;

upstream raw materials:

dithiocarbamic acid-(3-methyl-benzyl ester)

3-methylbenzyl alcohol

(3?methylbenzyl)benzyl sulfide

Downstream raw materials:

1-adamantan-1-yl-2-(3-methylbenzylsulfanyl)ethanone

m-tolyl aldehyde

1-adamantan-1-yl-2m-tolylmethanesulfonylethanone

2-(3-methylbenzyl)pyridine

Refernces

• 1、 Tanner, Dennis D.,Koppula, Sudha,Kandanarachchi, Pramod. "Mechanism of the Solution-Phase Reaction of Alkyl Sulfides Atomic Hydrogen. Reduction via a 9-S-3 Radical Intermediate". . p. 4210 - 4215. Retrieved 2007/10/03.