4-Fluorobenzyl mercaptan

Base Information

• Chemical Name: 4-Fluorobenzyl mercaptan
• CAS No.: 15894-04-9
• Molecular Formula: C7H7FS
• Molecular Weight: 142.197
• Hs Code.: 2930909090
• European Community (EC) Number: 240-031-9
• DSSTox Substance ID: DTXSID50166544
• Nikkaji Number: J219.889D
• Wikidata: Q72479337
• ChEMBL ID: CHEMBL1224558
• Mol file: 15894-04-9.mol

Synonyms:4-Fluorobenzyl mercaptan;15894-04-9;(4-Fluorophenyl)methanethiol;4-fluorobenzylmercaptan;4-Fluoro benzyl mercaptan;4-Fluorobenzenemethanethiol;p-Fluorotoluene-alpha-thiol;Benzenemethanethiol, 4-fluoro-;(4-fluoro-phenyl)-methanethiol;CHEMBL1224558;EINECS 240-031-9;MFCD00040724;4-fluorophenylmethanethiol;4-fluorobenzylthiol;4-fluorobenzylmercaptane;p-fluorobenzenemethanethiol;D0PR7L;(4-fluorophenyl)-methanethiol;SCHEMBL441314;(4-Fluorophenyl)methanethiol #;4-Fluorobenzyl mercaptan, 96%;DTXSID50166544;BDBM50325567;GEO-01430;AKOS000163741;AT13678;PS-9001;AC-16426;F0612;FT-0618566;EN300-211798;A809978;W-200142

Chemical Property of 4-Fluorobenzyl mercaptan

Chemical Property:

• Vapor Pressure: 0.00502mmHg at 25°C
• Refractive Index: n20/D 1.545(lit.)
• Boiling Point: 201.994 °C at 760 mmHg
• PKA: 9.53±0.10(Predicted)
• Flash Point: 76.274 °C
• PSA: 38.80000
• Density: 1.147 g/cm³
• LogP: 2.25550
• Sensitive.: Stench
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 142.02524956
• Heavy Atom Count: 9
• Complexity: 77

Purity/Quality:

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

4-Fluorobenzyl mercaptan ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 20/21/22
• Safety Statements: 23-27-36/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CS)F
• Uses: 4-Fluorobenzyl mercaptan may be used in the synthesis of the degradation products of fluorapacin, namely bis(4-fluorobenzyl)disulfide and bis(4-fluorobenzyl)tetrasulfide.

Technology Process of 4-Fluorobenzyl mercaptan

There total 11 articles about 4-Fluorobenzyl mercaptan 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: 80.0%

1-chloromethyl-4-fluorobenzene (352-11-4) → (4-fluorophenyl)methanethiol (15894-04-9)

Guidance literature:

DOI:10.1021/jo00094a062

Reference yield: 75.0%

p-fluorobenzyl thiocyanate (2740-87-6) → (4-fluorophenyl)methanethiol (15894-04-9)

Guidance literature:

With tetraphosphorus decasulfide; In toluene; for 3h; Reflux;

DOI:10.3762/bjoc.13.117

Reference yield: 72.0%

4-fluorobenzyl carbamate (332-49-0) → (4-fluorophenyl)methanethiol (15894-04-9)

Guidance literature:

With tetraphosphorus decasulfide; In toluene; for 4.5h; Reflux;

DOI:10.1055/s-0036-1589026

upstream raw materials:

4-Fluorobenzyl bromide

4-fluorobenzylic alcohol

1-chloromethyl-4-fluorobenzene

3-trifluoromethylaniline

Downstream raw materials:

6-ethoxycarbonyl-5-(4-fluorobenzylthiomethyl)uracil

4-(2-fluorophenyl)-1,2,3,6-tetrahydro-1-methylpyridine

4-(4-Fluoro-benzylsulfanyl)-4-(2-fluoro-phenyl)-1-methyl-piperidine

5-bromo-2-(4-fluoro-benzylsulfanyl)-pyridine

Refernces

• 1、 Nath, Utpal,Chowdhury, Deepan,Pan, Subhas Chandra. "Nonenzymatic Dynamic Kinetic Resolution of in situ Generated Hemithioacetals: Access to 1,3-Disubstituted Phthalans". supporting information. p. 1628 - 1633. Retrieved 2018/03/21.
• 2、 Maurya, Chandra Kant,Gupta, Pradeep Kumar. "Phosphorus Pentasulfide Mediated Conversion of Primary Carbamates into Thiols". . p. 1649 - 1651. Retrieved 2017/08/11.