4-Methoxy-alpha-toluenethiol

Base Information

• Chemical Name: 4-Methoxy-alpha-toluenethiol
• CAS No.: 6258-60-2
• Molecular Formula: C8H10 O S
• Molecular Weight: 154.233
• Hs Code.: 29309099
• European Community (EC) Number: 228-393-6
• UNII: 9FTY888ZTV
• DSSTox Substance ID: DTXSID80211617
• Nikkaji Number: J211.483F
• Wikipedia: 4-Methoxybenzylthiol
• Wikidata: Q21209316
• ChEMBL ID: CHEMBL1224560
• Mol file: 6258-60-2.mol

Synonyms:6258-60-2;4-Methoxybenzyl mercaptan;4-Methoxy-alpha-toluenethiol;(4-Methoxyphenyl)methanethiol;4-methoxybenzylmercaptan;4-Methoxybenzenemethanethiol;p-Methoxybenzylmercaptan;Benzenemethanethiol, 4-methoxy-;p-Methoxybenzyl Mercaptan;p-Methoxybenzylthiol;4-Methoxy-|A-toluenethiol;p-Methoxy-alpha-toluenethiol;9FTY888ZTV;p-Methoxy-.alpha.-toluenethiol;4-Methoxy-.alpha.-toluenethiol;CHEMBL1224560;4-Methoxy Benzylmercaptan;EINECS 228-393-6;4-Methoxy--toluenethiol;4-methoxybenzylthiol;paramethoxybenzylmercaptan;4-methyoxybenzylmercaptan;4-methoxy-a-toluenethiol;4-methoxy-benzylmercaptan;D08PIF;UNII-9FTY888ZTV;4-Methoxy-??-toluenethiol;4-methoxy alpha-toluenethiol;SCHEMBL61391;p-Methoxy-alpha-toluene thiol;(4-methoxyphenyl)methane thiol;alpha-Toluenethiol, p-methoxy-;4-Methoxy- alpha -toluenethiol;(4-methoxy-phenyl)-methanethiol;(4-Methoxyphenyl)methanethiol #;DTXSID80211617;[4-(methyloxy)phenyl]methanethiol;[4-(methyloxy) phenyl]methanethiol;AMY12282;BDBM50325569;MFCD00004871;AKOS005207230;FS-3857;PB47906;AC-15205;FT-0618907;M1165;EN300-122082;N11954;A833865;4-Methoxy-alpha-toluenethiol, 90%, technical grade;J-515660;Q21209316;Z1255360358

Chemical Property of 4-Methoxy-alpha-toluenethiol

Chemical Property:

• Appearance/Colour: Light Yellow Oil
• Vapor Pressure: 0.00284mmHg at 25°C
• Refractive Index: n20/D 1.573(lit.)
• Boiling Point: 294.5 °C at 760 mmHg
• PKA: 9.93±0.10(Predicted)
• Flash Point: 103.4 °C
• PSA: 48.03000
• Density: 1.107 g/mL at 25 °C(lit.)
• LogP: 2.12500
• Storage Temp.: 2-8°C
• Sensitive.: Air Sensitive
• Solubility.: Chloroform (Slightly), Methanol
• Water Solubility.: Not miscible or difficult to mix in water.
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 154.04523611
• Heavy Atom Count: 10
• Complexity: 87.3

Purity/Quality:

96% ^*data from raw suppliers

p-Methoxybenzylmercaptan ^*data from reagent suppliers

Safty Information:

• Safety Statements: 23-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)CS
• Uses: 4-Methoxybenzyl mercaptan is used to synthesize many ω-mercapto amino acids with side-chain lengths ranging from 3-5 methylene units. It is used as an internal standard in the Quantitative determination of wine polyfunctional mercaptans at the level of nanogram per liter.

Technology Process of 4-Methoxy-alpha-toluenethiol

There total 19 articles about 4-Methoxy-alpha-toluenethiol 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%

1-methoxy-4-[[[(Z)-2-(4-methylphenylsulfonyl)vinyl]sulfanyl]methyl]benzene → p-methoxybenzylmercaptan (6258-60-2)

Guidance literature:

With pyrrolidine; In acetonitrile; at 20 ℃;

DOI:10.1016/S0040-4039(03)01614-9

Reference yield: 94.0%

4-Methoxybenzyl alcohol (105-13-5) → p-methoxybenzylmercaptan (6258-60-2)

Guidance literature:

4-Methoxybenzyl alcohol; With N-Bromosuccinimide; triphenylphosphine; In acetone; at -10 - 25 ℃;

With polymer supported hydrosulfide resin; In acetone; at 25 ℃; for 0.416667h;

Reference yield: 89.0%

p-methoxybenzyl thiocyanate (19927-28-7) → p-methoxybenzylmercaptan (6258-60-2)

Guidance literature:

With tetraphosphorus decasulfide; In toluene; for 1.5h; Reflux;

DOI:10.3762/bjoc.13.117

upstream raw materials:

1,2-bis(4-methoxybenzyl)disulfide

p-Methoxybenzyl bromide

thiourea

p-methoxybenzyl chloride

Downstream raw materials:

1-ethanesulfonylmethyl-4-methoxy-benzene

1,2-bis(4-methoxyphenyl)ethene

5-(4-methoxy-benzylsulfanyl)-thiazole-4-carboxylic acid ethyl ester

dithiooxalodiimidic acid bis-(4-methoxy-benzyl) ester

Refernces

• 1、 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.
• 2、 Maurya, Chandra Kant,Gupta, Pradeep Kumar. "Phosphorus Pentasulfide Mediated Conversion of Primary Carbamates into Thiols". . p. 1649 - 1651. Retrieved 2017/08/11.