1,2-Diphenylethyl isothiocyanate

Base Information

• Chemical Name: 1,2-Diphenylethyl isothiocyanate
• CAS No.: 71056-06-9
• Molecular Formula: C₁₅H₁₃NS
• Molecular Weight: 239.341
• DSSTox Substance ID: DTXSID20991345
• Nikkaji Number: J594.711A
• Mol file: 71056-06-9.mol

Synonyms:1,2-Diphenylethyl isothiocyanate;71056-06-9;CCRIS 7551;(1-isothiocyanato-2-phenylethyl)benzene;1,2-diphenylethylisothiocyanate;SCHEMBL6386364;DTXSID20991345;(2-Isothiocyanato-2-phenylethyl)benzene #;1,1'-(1-Isothiocyanatoethane-1,2-diyl)dibenzenato

Chemical Property of 1,2-Diphenylethyl isothiocyanate

Chemical Property:

• Boiling Point: 346.2°Cat760mmHg
• Flash Point: 172°C
• Density: 1.03g/cm³
• XLogP3: 5.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 239.07687059
• Heavy Atom Count: 17
• Complexity: 258

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1,2-Diphenylethyl isothiocyanate

There total 2 articles about 1,2-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:

(R,S)-1,2-diphenylethylamine (25611-78-3) → 1,2-Diphenylethylisothiocyanate (71056-06-9,74619-84-4)

Guidance literature:

With carbon disulfide; sodium hydroxide; und anschliessenden Behandeln mit Chlorokohlensaeure-aethylester;

DOI:10.1021/ja01126a067

Reference yield:

carbon disulfide (75-15-0,12122-00-8) + (R,S)-1,2-diphenylethylamine (25611-78-3) → 1,2-Diphenylethylisothiocyanate (71056-06-9,74619-84-4)

Guidance literature:

With dicyclohexyl-carbodiimide;

Reference yield:

1,2-Diphenylethylisothiocyanate (71056-06-9,74619-84-4) → bibenzyl-α-yl-thiourea

Guidance literature:

With ammonia; water; acetone;

DOI:10.1021/ja01126a067

upstream raw materials:

(R,S)-1,2-diphenylethylamine

carbon disulfide

Downstream raw materials:

C₁₅H₁₀BrNS