Acetyl isothiocyanate

Base Information

• Chemical Name: Acetyl isothiocyanate
• CAS No.: 13250-46-9
• Molecular Formula: C3H3 N O S
• Molecular Weight: 101.129
• Hs Code.: 2930909090
• Mol file: 13250-46-9.mol

Synonyms:Aceticacid, anhydride with isothiocyanic acid (7CI,8CI)

Chemical Property of Acetyl isothiocyanate

Chemical Property:

• Vapor Pressure: 8.84mmHg at 25°C
• Refractive Index: n20/D 1.532
• Boiling Point: 132.5°Cat760mmHg
• Flash Point: 33.9°C
• PSA: 61.52000
• Density: 1.12g/cm³
• LogP: 0.63570
• Storage Temp.: 2-8°C

Purity/Quality:

98%Min ^*data from raw suppliers

Acetyl isothiocyanate ≥97.0% (GC) ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T
• Statements: 14-23/24/25-36/37/38-42
• Safety Statements: 23-26-36/37/39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

Technology Process of Acetyl isothiocyanate

There total 15 articles about Acetyl 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: 72.0%

thiocyanogen (505-14-6) + 2-acetyloxy-4,5-benzo-1,3,2-dioxaphospholane (21099-01-4) → acetyl isothiocyanate (13250-46-9)

Guidance literature:

In dichloromethane; at -40 ℃; 1.) 1h, -40 deg C, 2.) 1h room temperature;

DOI:10.1016/S0040-4020(01)88637-3

Reference yield: 60.0%

ammonium thiocyanate (1147550-11-5) + acetyl chloride (75-36-5) → acetyl isothiocyanate (13250-46-9)

Guidance literature:

In tetrahydrofuran; for 1h;

DOI:10.1016/0584-8539(94)00199-L

Reference yield: 54.0%

3-Acetyl-6-methyl-2-thioxo-2,3-dihydro-[1,3]oxazin-4-one (93700-33-5) → acetyl isothiocyanate (13250-46-9)

Guidance literature:

for 1h; Heating;

upstream raw materials:

N-acetyl-N'-allyl-thiourea

3-acetyl-1,1-diphenyl-thiourea

1-acetyl-3-benzylthiourea

lead(II) thiocyanate

Downstream raw materials:

1-benzoyl-2-thioxo-imidazolidin-4-one

C₁₄H₂₁N₄O₅PS

1-Acetyl-3-[5-acetyl-3-(4-chloro-phenyl)-3H-[1,3,4]thiadiazol-(2Z)-ylidene]-thiourea

1-Acetyl-3-(2-amino-phenyl)-thiourea

Refernces

• 1、 Balakrishnan, Nithya,Bhuvanesh, Nattamai,Echeverria, Cesar,Gayathri, Dasararaju,Haribabu, Jebiti,Karvembu, Ramasamy,Mohamed Subarkhan, Mohamed Kasim,Swaminathan, Srividya. "Impact of aliphatic acyl and aromatic thioamide substituents on the anticancer activity of Ru(ii)-: P -cymene complexes with acylthiourea ligands - In vitro and in vivo studies". . p. 16311 - 16325. Retrieved 2021/11/27.
• 2、 Larik, Fayaz Ali,Saeed, Aamer,Faisal, Muhammad,Hamdani, Salma,Jabeen, Farukh,Channar, Pervaiz Ali,Mumtaz, Amara,Khan, Imtiaz,Kazi, Mahar Ali,Abbas, Qamar,Hassan, Mubashir,Korabecny, Jan,Seo, Sung-Yum. "Synthesis, inhibition studies against AChE and BChE, drug-like profiling, kinetic analysis and molecular docking studies of N-(4-phenyl-3-aroyl-2(3H)-ylidene) substituted acetamides". . . Retrieved 2019/12/09.