(4-Methylphenyl)methanethiol

Base Information

• Chemical Name: (4-Methylphenyl)methanethiol
• CAS No.: 4498-99-1
• Molecular Formula: C8H10S
• Molecular Weight: 138.233
• Hs Code.: 2930909090
• European Community (EC) Number: 224-796-6
• NSC Number: 79870
• DSSTox Substance ID: DTXSID30196349
• Nikkaji Number: J150.899G
• Wikidata: Q83069414
• ChEMBL ID: CHEMBL1224559
• Mol file: 4498-99-1.mol

Synonyms:4498-99-1;4-Methylbenzyl Mercaptan;(4-Methylphenyl)methanethiol;4-Methylbenzylmercaptan;p-Xylene-alpha-thiol;4-Methylbenzenemethanethiol;p-tolylmethanethiol;Benzenemethanethiol, 4-methyl-;CHEMBL1224559;P-Xylyl Mercaptan;EINECS 224-796-6;alpha-Mercapto-p-xylene;NSC79870;D0K3SZ;SCHEMBL385561;PARA-XYLENE-ALPHA-THIOL;(4-Methylphenyl)methanethiol #;DTXSID30196349;BDBM50325568;MFCD00039652;NSC 79870;NSC-79870;AKOS000169635;PS-4699;CS-0281345;FT-0619066;M0682;D91373;EN300-1085537

Chemical Property of (4-Methylphenyl)methanethiol

Chemical Property:

• Vapor Pressure: 0.192mmHg at 25°C
• Melting Point: 76℃
• Refractive Index: 1.5630
• Boiling Point: 217.7 °C at 760 mmHg
• Flash Point: 85.6 °C
• PSA: 38.80000
• Density: 1.015 g/cm³
• LogP: 2.42480
• Sensitive.: Air Sensitive
• Solubility.: Sparingly Soluble.
• 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: 72.6

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-Methylbenzyl Mercaptan ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
• Safety Statements: 23-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)CS

Technology Process of (4-Methylphenyl)methanethiol

There total 23 articles about (4-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: 83.0%

bis(4-methylbenzenethiocarbonyl) sulphide (60410-77-7) → 4-methylbenzylthiol (4498-99-1)

Guidance literature:

With lithium aluminium tetrahydride; In diethyl ether; for 3h; Ambient temperature;

Reference yield: 77.0%

carbamic acid-(4-methyl-benzyl ester) (54850-42-9) → 4-methylbenzylthiol (4498-99-1)

Guidance literature:

With tetraphosphorus decasulfide; In toluene; for 2.5h; Reflux;

DOI:10.1055/s-0036-1589026

Reference yield: 76.0%

4-Methylbenzyl bromide (104-81-4) → 4-methylbenzylthiol (4498-99-1)

Guidance literature:

With 1-(2-hydroxyethyl)-4,6-diphenylpyridin-2-thione; In benzene; at 20 ℃; for 10h;

DOI:10.1016/S0040-4039(00)61913-5

upstream raw materials:

dithiocarbamic acid-(4-methyl-benzyl ester)

4-Methylbenzyl bromide

ethanol

phenylhydrazine

Downstream raw materials:

bis-(4-methyl-benzyl)-disulfide

2-methylbenzyl 4-methylbenzyl sulfide

((4-methylbenzyl)sulfanyl)acetic acid

p-methylbenzyl phenylmethanethiosulphinate

Refernces

• 1、 Ding, Tianqi,Jiang, Lvqi,Yi, Wenbin. "Synthesis of difluoromethyl and deuterium-labeled difluoromethyl thioethers from aliphatic electrophiles". . p. 3995 - 3998. Retrieved 2020/04/17.
• 2、 Eriksen, Kristina,Ulfkj?r, Anne,S?lling, Theis I.,Pittelkow, Michael. "Benzylic Thio and Seleno Newman-Kwart Rearrangements". . p. 10786 - 10797. Retrieved 2018/09/06.