2,2-Diphenylethyl isothiocyanate

Base Information

• Chemical Name: 2,2-Diphenylethyl isothiocyanate
• CAS No.: 34634-22-5
• Molecular Formula: C15H13 N S
• Molecular Weight: 239.341
• Hs Code.: 2930909090
• European Community (EC) Number: 671-052-5
• DSSTox Substance ID: DTXSID30188204
• Nikkaji Number: J594.710C
• ChEMBL ID: CHEMBL2151311
• Mol file: 34634-22-5.mol

Synonyms:2,2-Diphenylethyl isothiocyanate;34634-22-5;(2-isothiocyanato-1-phenylethyl)benzene;2,2-diphenylethylisothiocyanate;SF5;1,1'-(2-Isothiocyanatoethylidene)bis-benzene;CCRIS 7552;2-isothiocyanato-1,1-diphenylethane;(2-isothiocyanatoethane-1,1-diyl)dibenzene;Benzene, 1,1'-(2-isothiocyanatoethylidene)bis-;SCHEMBL1247579;CHEMBL2151311;DTXSID30188204;HCMJWOGOISXSDL-UHFFFAOYSA-N;MFCD00060413;(2-isothiocyanato-1-phenyl-ethyl)benzene;FT-0639205;A822328;J-019685

Chemical Property of 2,2-Diphenylethyl isothiocyanate

Chemical Property:

• Vapor Pressure: 1.59E-05mmHg at 25°C
• Melting Point: 36 °C
• Boiling Point: 160 °C
• Flash Point: 193°C
• PSA: 44.45000
• Density: 1.03g/cm³
• LogP: 3.92130
• XLogP3: 5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 239.07687059
• Heavy Atom Count: 17
• Complexity: 240

Purity/Quality:

98%min ^*data from raw suppliers

2,2-Diphenylethyl isothiocyanate 98% ^*data from reagent suppliers

Safty Information:

• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(CN=C=S)C2=CC=CC=C2

Technology Process of 2,2-Diphenylethyl isothiocyanate

There total 8 articles about 2,2-Diphenylethyl isothiocyanate 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%

→ (2-isothiocyanatoethane-1,1-diyl)dibenzene (34634-22-5)

Guidance literature:

Reference yield: 98.0%

thiophosgene (463-71-8) + 2,2-Diphenylethylamine (3963-62-0) → (2-isothiocyanatoethane-1,1-diyl)dibenzene (34634-22-5)

Guidance literature:

With sodium hydrogencarbonate; In dichloromethane; at 20 ℃; for 0.5h;

DOI:10.1016/j.ejmech.2021.113190

Reference yield: 97.0%

carbon disulfide (75-15-0,12122-00-8) + 2,2-Diphenylethylamine (3963-62-0) → (2-isothiocyanatoethane-1,1-diyl)dibenzene (34634-22-5)

Guidance literature:

carbon disulfide; 2,2-Diphenylethylamine; With triethylamine; In ethanol; at 20 ℃; for 1h;

With dmap; di-tert-butyl dicarbonate; at 0 - 20 ℃; for 4h;

DOI:10.1016/j.bmcl.2014.11.014

upstream raw materials:

2,2-Diphenylethylamine

thiophosgene

carbon disulfide

Downstream raw materials:

1,11-bis-{3-[1-(2,2-diphenylethyl)thioureado]}-4,8-[N-(tert-butyl)oxycarbonyl]-4,8-diazaundecane

1,15-bis-{3-[1-(2,2-diphenylethyl)thioureado]}-4,12-[N-(tert-butyl)oxycarbonyl]-4,12-diazapentadecane

1,12-bis-{3-[1-(2,2-diphenylethyl)thioureado]}-4,9-[N-(tert-butyl)oxycarbonyl]-4,9-diazadodecane

Refernces

• 1、 Janczewski, ?ukasz,Gajda, Anna,Gajda, Tadeusz. "Direct, Microwave-Assisted Synthesis of Isothiocyanates". supporting information. p. 2528 - 2532. Retrieved 2019/04/03.
• 2、 Yu, Jiao,Lin, Jin-Hong,Xiao, Ji-Chang. "Reaction of Thiocarbonyl Fluoride Generated from Difluorocarbene with Amines". supporting information. p. 16669 - 16673. Retrieved 2017/12/07.