Phenethyl (6,11-dihydrodibenzo(b,e)thiepin-11-yl)carbamate

Base Information

• Chemical Name: Phenethyl (6,11-dihydrodibenzo(b,e)thiepin-11-yl)carbamate
• CAS No.: 74797-23-2
• Molecular Formula: C23H21NO2S
• Molecular Weight: 375.4833
• DSSTox Substance ID: DTXSID40996317
• Mol file: 74797-23-2.mol

Synonyms:BRN 4563373;VUFB-12443;74797-23-2;Phenethyl (6,11-dihydrodibenzo(b,e)thiepin-11-yl)carbamate;2-Phenylethyl (6,11-dihydrodibenzo(b,e)thiepin-11-yl)carbamate;Carbamic acid, (6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, 2-phenylethyl ester;2-phenylethyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate;Oprea1_225291;C23H21NO2S;DTXSID40996317;JPBRTGZURJUVDD-UHFFFAOYSA-N;C23-H21-N-O2-S;AKOS005066055;LS-49353;AE-641/30116059;2-phenylethyl 6,11-dihydrodibenzo[b,e]thiepin-11-ylcarbamate;2-Phenylethyl hydrogen 6,11-dihydrodibenzo[b,e]thiepin-11-ylcarbonimidate

Chemical Property of Phenethyl (6,11-dihydrodibenzo(b,e)thiepin-11-yl)carbamate

Chemical Property:

• Vapor Pressure: 2.85E-12mmHg at 25°C
• Boiling Point: 553°C at 760 mmHg
• Flash Point: 288.2°C
• PSA: 67.12000
• Density: 1.26g/cm³
• LogP: 5.55500
• XLogP3: 5.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 375.12930009
• Heavy Atom Count: 27
• Complexity: 479

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C2=CC=CC=C2C(C3=CC=CC=C3S1)NC(=O)OCCC4=CC=CC=C4

Technology Process of Phenethyl (6,11-dihydrodibenzo(b,e)thiepin-11-yl)carbamate

There total 2 articles about Phenethyl (6,11-dihydrodibenzo(b,e)thiepin-11-yl)carbamate 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: 98.0%

6,11-dihydrodibenzo[b,e]thiepin-11-ol (1745-46-6) + 2-phenylethyl carbamate (6326-19-8) → (5,11-Dihydro-10-thia-dibenzo[a,d]cyclohepten-5-yl)-carbamic acid phenethyl ester (74797-23-2)

Guidance literature:

With toluene-4-sulfonic acid; In acetic acid; 1) 37 deg C, 6h; 2) room temp., overnight;

DOI:10.1135/cccc19800517

Reference yield:

2-phenylethanol (60-12-8) → (5,11-Dihydro-10-thia-dibenzo[a,d]cyclohepten-5-yl)-carbamic acid phenethyl ester (74797-23-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 95 percent / trifluoroacetic acid / benzene / 1) 30 min.(addition); 2) 52 h, room temp.

2: 98 percent / 4-toluenesulfonic acid / acetic acid / 1) 37 deg C, 6h; 2) room temp., overnight

With toluene-4-sulfonic acid; trifluoroacetic acid; In acetic acid; benzene;

DOI:10.1135/cccc19800517

upstream raw materials:

6,11-dihydrodibenzo[b,e]thiepin-11-ol

2-phenylethyl carbamate

2-phenylethanol