(3-Fluorophenyl)methanethiol

Base Information

• Chemical Name: (3-Fluorophenyl)methanethiol
• CAS No.: 40096-23-9
• Molecular Formula: C7H7FS
• Molecular Weight: 142.197
• Hs Code.: 2930909090
• European Community (EC) Number: 674-545-3
• DSSTox Substance ID: DTXSID10375756
• Wikidata: Q82164417
• Mol file: 40096-23-9.mol

Synonyms:(3-fluorophenyl)methanethiol;40096-23-9;3-Fluorobenzyl mercaptan;MFCD06798004;3-fluorobenzylthiol;m-Fluorobenzyl mercaptan;SCHEMBL1630471;DTXSID10375756;GEO-01429;AKOS000164019;AT13684;FT-0694632;EN300-206229;A824914

Chemical Property of (3-Fluorophenyl)methanethiol

Chemical Property:

• Vapor Pressure: 1.39mmHg at 25°C
• Refractive Index: 1.544
• Boiling Point: 177.5 °C at 760 mmHg
• PKA: 9.34±0.10(Predicted)
• Flash Point: 61.2 °C
• PSA: 38.80000
• Density: 1.13 g/cm³
• LogP: 2.25550
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 142.02524956
• Heavy Atom Count: 9
• Complexity: 85

Purity/Quality:

98%min ^*data from raw suppliers

3-FLUOROBENZYL MERCAPTAN 97.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)F)CS

Technology Process of (3-Fluorophenyl)methanethiol

There total 4 articles about (3-Fluorophenyl)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:

2-(3-Fluoro-benzyl)-isothiourea (775263-49-5) → (3-fluorophenyl)methanethiol (40096-23-9)

Guidance literature:

With sodium hydroxide; at 70 ℃; for 0.333333h;

DOI:10.1021/jm00098a004

Reference yield:

m-fluorobenzyl chloride (456-42-8) → (3-fluorophenyl)methanethiol (40096-23-9)

Guidance literature:

Multi-step reaction with 2 steps

1: ethanol / 3 h / Heating

2: 10 N aq. NaOH / 0.33 h / 70 °C

With sodium hydroxide; In ethanol;

DOI:10.1021/jm00098a004

Reference yield:

3-fluoro-benzenemethanol (456-47-3) → (3-fluorophenyl)methanethiol (40096-23-9)

Guidance literature:

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

upstream raw materials:

3-fluoro-benzenemethanol

2-(3-Fluoro-benzyl)-isothiourea

m-fluorobenzyl chloride

Downstream raw materials:

1-(4-Chloro-butylsulfanylmethyl)-3-fluoro-benzene

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

base 4-(3-fluorobenzylthio)-4-(2-fluorophenyl)-1-methylpiperidine

5-[(3-fluorobenzyl)thio]-1,3-thiazol-2-amine

Refernces

• 1、 Brembilla, Alain,Roizard, Denis,Schoenleber, Jacqueline,Lochon, Pierre. "Correlation pKa - activitee catalitique des thiols dans la reeaction d'hydrolyse de l'aceetate de p-nitropheenyle". . p. 2330 - 2336. Retrieved 2007/10/02.