1-Phenylethanethiol

Base Information

• Chemical Name: 1-Phenylethanethiol
• CAS No.: 6263-65-6
• Deprecated CAS: 75081-57-1
• Molecular Formula: C₈H₁₀S
• Molecular Weight: 138.233
• Hs Code.: 2930909090
• European Community (EC) Number: 613-066-6
• NSC Number: 66561
• UNII: 62EE7Q6MB0
• DSSTox Substance ID: DTXSID60863734
• Nikkaji Number: J475.281C
• Wikidata: Q27263477
• Metabolomics Workbench ID: 45550
• Mol file: 6263-65-6.mol

Synonyms:1-phenylethanethiol

Chemical Property of 1-Phenylethanethiol

Chemical Property:

• Appearance/Colour: detailed see specifications
• Refractive Index: 1.5580
• Boiling Point: 207-208°C (Expl.) ref. 200.2±9.0°C at 760 mmHg (Cal.) ref.
• Flash Point: 77.9±8.9°C (Cal.) ref. 76°C (Expl.) ref.
• PSA: 38.80000
• Density: 1.021 (Expl.) ref. 1.0±0.1g/cm3 (Cal.) ref.
• LogP: 2.67740
• Sensitive.: Air Sensitive
• Water Solubility.: Insoluble in water. Solubility in ethanol.
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 138.05032149
• Heavy Atom Count: 9
• Complexity: 74.6

Purity/Quality:

99% ^*data from raw suppliers

1-PHENYLETHYL MERCAPTAN 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): symbol X ref. Details
• Hazard Codes: Xn,N
• Statements: 20/21/22-36/37/38-48/22-50/53
• Safety Statements: 26-36/37-60-61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C1=CC=CC=C1)S
• Uses: The compound is used as a source of the thiol functional group in organic synthesis. It is introduced by S-alkylation to give alkyl benzylthioethers.

Technology Process of 1-Phenylethanethiol

There total 28 articles about 1-Phenylethanethiol 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%

1-phenylethyl thiocyanate (124908-16-3,106162-83-8) → 1-Phenylethanethiol (33877-11-1,33877-16-6,75081-57-1,6263-65-6)

Guidance literature:

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

DOI:10.3762/bjoc.13.117

Reference yield: 75.0%

(+/-)-(S)-(1-phenyl-ethyl)-isothiourea; hydrobromide (29850-82-6,115238-68-1) → 1-Phenylethanethiol (33877-11-1,33877-16-6,75081-57-1,6263-65-6)

Guidance literature:

With sodium hydroxide; at 50 ℃; pH=10;

DOI:10.1055/s-2003-40508

Reference yield: 64.16%

1-Phenylethanol (98-85-1,13323-81-4) → 1-Phenylethanethiol (33877-11-1,33877-16-6,75081-57-1,6263-65-6)

Guidance literature:

1-Phenylethanol; With hydrogenchloride; thiourea; In water; for 18h; Inert atmosphere; Reflux;

With water; potassium hydroxide; for 3h; pH=10; Inert atmosphere; Reflux;

DOI:10.1039/c2cc00056c

upstream raw materials:

di(α-methylbenzyl)disulfide

(1-bromoethyl)benzne

acetophenone

Dithiophosphorsaeure-O,O'-diisopropylester-S-(α-methyl-benzylester)

Downstream raw materials:

racemic 2-((1-phenylethyl)thio)acetic acid

2,4-Dimethyl-4-phenyl-3-thia-buttersaeure

α-Phenaethyl-thionitrit

C₉H₁₂N₂S₂

Refernces

Ligand dependence of the synthetic approach and chiroptical properties of a magic cluster protected with a bicyclic chiral thiolate

10.1039/c2cc00056c

The research focuses on the ligand-dependent synthetic approach and chiroptical properties of gold clusters protected with bicyclic chiral thiolates. The experiments involved the preparation of chiral gold clusters stabilized by enantiopure thiolates, specifically Au25 clusters, using a one-phase size-focusing approach. The reactants included camphorthiol and 1-phenylethylthiol (1-PET) as ligands, and the gold clusters were size-selected and characterized using circular dichroism (CD), mass spectrometry, UV-Vis spectroscopy, and gel permeation chromatography (GPC) for size separation. The study revealed that the product distribution and optical activity of the gold clusters were significantly influenced by the choice of ligand, with camphorthiol yielding a mixture of different-sized clusters and 1-PET resulting in a polydisperse mixture without the formation of Au25 clusters. The analyses showed that the Au25(CamS)18 cluster had a mass slightly higher than expected, suggesting a reduction of the carbonyl group in the camphorthiol ligand due to the catalytic activity of the gold cluster. The CD spectra of the isolated fractions exhibited good mirror-image relationships for both enantiomers, indicating the ligand's influence on the optical activity of the gold clusters.

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