4-(Methylthio)benzyl alcohol

Base Information

• Chemical Name: 4-(Methylthio)benzyl alcohol
• CAS No.: 3446-90-0
• Molecular Formula: C8H10 O S
• Molecular Weight: 154.233
• Hs Code.: 29309099
• European Community (EC) Number: 608-995-9
• DSSTox Substance ID: DTXSID10343894
• Nikkaji Number: J236.398D
• Wikidata: Q69758829
• Mol file: 3446-90-0.mol

Synonyms:4-(Methylthio)benzyl alcohol;3446-90-0;(4-(methylthio)phenyl)methanol;(4-methylsulfanylphenyl)methanol;Benzenemethanol, 4-(methylthio)-;[4-(Methylsulfanyl)phenyl]methanol;4-methylthiobenzyl alcohol;p-(Methylthio)benzyl alcohol;4-(Methylthio)benzenemethanol;[4-(methylthio)phenyl]methanol;4-(HYDROXYMETHYL)THIOANISOLE;4-Methylthio benzyl alcohol;P-METHYLTHIOBENZYL ALCOHOL;4-(Methylthio)benzylalcohol;4-methylmercaptobenzyl alcohol;4-Methylsulfanylbenzyl alcohol;SCHEMBL564610;DTXSID10343894;(4-methylsulfanyl-phenyl)-methanol;4-(Methylthio)benzyl alcohol, 98%;MFCD00009706;[4-(Methylsulfanyl)phenyl]methanol #;AKOS005202807;AB00982;CS-W014397;AS-60172;FT-0634859;M2314;EN300-69547;D91589;A822247;J-019620;J-513778

Chemical Property of 4-(Methylthio)benzyl alcohol

Chemical Property:

• Appearance/Colour: Colorless to light yellow liqui
• Vapor Pressure: 0.000354mmHg at 25°C
• Melting Point: 38-42 ºC
• Refractive Index: 1.595
• Boiling Point: 108-109 ºC (0.4 mmHg)
• PKA: 14.38±0.10(Predicted)
• Flash Point: 137.6°C
• PSA: 45.53000
• Density: 1.15g/cm³
• LogP: 1.90080
• Water Solubility.: Soluble in water.
• XLogP3: 1.8
• 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:

99% ^*data from raw suppliers

4-(Methylthio)benzenemethanol ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CSC1=CC=C(C=C1)CO
• Uses: 4-(Methylthio)benzenemethanol is used to prepare (4-substituted benzyl)(trifluoromethyl)pyrazoles and -pyrazolones as potent antihyperglycemic agents.

Technology Process of 4-(Methylthio)benzyl alcohol

There total 15 articles about 4-(Methylthio)benzyl alcohol 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: 100.0%

4-(Methylthio)benzaldehyde (3446-89-7) → 4-(methylthio)benzyl alcohol (3446-90-0)

Guidance literature:

With hydrogen; phosphotungstic acid 44-hydrate; [Fe(C₅H₄P(i-Pr)2)2Rh(C₈H₁₂)]BF₄; In water; isopropyl alcohol; at 20 ℃; for 16h; under 5171.62 Torr;

DOI:10.1021/jo000867f

Reference yield: 99.0%

4-(methylthio)benzyl acetate (102606-93-9) → 4-(methylthio)benzyl alcohol (3446-90-0)

Guidance literature:

With zirconocene dichloride; diisobutylaluminium hydride; In tetrahydrofuran; at -20 ℃; regioselective reaction; Inert atmosphere;

DOI:10.1021/acs.orglett.8b03947

Reference yield: 90.89%

4-(methylthio)benzoic acid (13205-48-6,562836-64-0) → 4-(methylthio)benzyl alcohol (3446-90-0)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; at 0 - 20 ℃; for 4h; Inert atmosphere;

upstream raw materials:

4-(methylthio)benzoic acid

4-(Methylthio)benzaldehyde

methyl 4-(methylthio)benzoate

isopropyl alcohol

Downstream raw materials:

1-(chloromethyl)-4-methylthiobenzene

Z-Phe-OMtb

2-[4-(methylsulfanyl)phenyl]acetonitrile

4-methylphenyl methylsulfide

Refernces

• 1、 Delcaillau, Tristan,Boehm, Philip,Morandi, Bill. "Nickel-Catalyzed Reversible Functional Group Metathesis between Aryl Nitriles and Aryl Thioethers". supporting information. p. 3723 - 3728. Retrieved 2021/04/07.
• 2、 Vilches-Herrera, Marcelo,Gallardo-Fuentes, Sebastián,Aravena-Opitz, Mauricio,Yá?ez-Sánchez, Mauricio,Jiao, Haijun,Holz, Jens,B?rner, Armin,Lühr, Susan. "Reduction over Condensation of Carbonyl Compounds through a Transient Hemiaminal Intermediate Using Hydrazine". . p. 9213 - 9218. Retrieved 2020/08/14.