Isothiocyanatocyclopropane

Base Information

• Chemical Name: Isothiocyanatocyclopropane
• CAS No.: 56601-42-4
• Molecular Formula: C4H5NS

• Molecular Weight: 99.1564
• Hs Code.: 29309090
• European Community (EC) Number: 260-278-6
• DSSTox Substance ID: DTXSID90205168
• Nikkaji Number: J267.058E
• Wikidata: Q27160228
• Mol file: 56601-42-4.mol

Synonyms:Cyclopropyl isothiocyanate;Isothiocyanatocyclopropane;56601-42-4;Cyclopropane, isothiocyanato-;isothiocyanato-cyclopropane;EINECS 260-278-6;MFCD00040874;Methylbutyrate;cyclopropyl iso-thiocyanate;Isothiocyanatocyclopropane #;CHEBI:88382;Cyclopropyl isothiocyanate, 97%;DTXSID90205168;BDBM447822;STR08030;AB2796;BBL015244;GEO-00892;AKOS000212501;US10689367, Example 148.0;AM20080903;BB 0258506;FT-0624291;I1121;EN300-01262;A852794;Q27160228;F9995-4196

Chemical Property of Isothiocyanatocyclopropane

Chemical Property:

• Appearance/Colour: Clear colorless to slightly yellowish liquid
• Vapor Pressure: 2.78mmHg at 25°C
• Refractive Index: 1.544-1.546
• Boiling Point: 162.8 °C at 760 mmHg
• Flash Point: 43.9 °C
• PSA: 44.45000
• Density: 1.22 g/cm³
• LogP: 1.25160
• Storage Temp.: Refrigerator (+4°C)
• Sensitive.: Moisture Sensitive
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 99.01427034
• Heavy Atom Count: 6
• Complexity: 89.7

Purity/Quality:

98%,99%, ^*data from raw suppliers

Cyclopropyl isothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T,C
• Statements: 34-23/25-10
• Safety Statements: 45-38-36/37/39-28A-26-16

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1CC1N=C=S
• Uses: Cyclopropyl isothiocyanate is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff fields.

Technology Process of Isothiocyanatocyclopropane

There total 3 articles about Isothiocyanatocyclopropane 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: 97.0%

carbon disulfide (75-15-0,12122-00-8) + Cyclopropylamine (765-30-0) → cyclopropyl isothiocyanate (56601-42-4)

Guidance literature:

carbon disulfide; Cyclopropylamine; With triethylamine; In tetrahydrofuran; at 0 - 20 ℃;

With dmap; di-tert-butyl dicarbonate; In tetrahydrofuran; at 0 - 20 ℃; for 2h;

DOI:10.1002/cmdc.201500418

Reference yield: 9.0%

→ cyclopropyl isothiocyanate (56601-42-4)

Guidance literature:

Reference yield:

thiophosgene (463-71-8) + Cyclopropylamine (765-30-0) → cyclopropyl isothiocyanate (56601-42-4)

Guidance literature:

With calcium carbonate; In dichloromethane; water; at 20 ℃; for 2h;

DOI:10.5012/bkcs.2013.34.1.271

upstream raw materials:

carbon disulfide

Cyclopropylamine

thiophosgene

Downstream raw materials:

Phenyl N-cyclopropyliminomercaptothioformate

Refernces

• 1、 -. "ISOTHIOCYNATES AND GLUCOSINOLATE COMPOUNDS AND ANTI-TUMOR COMPOSITIONS CONTAINING SAME". Paragraph 0094; 0096; 0098. . Retrieved 2013/05/21.
• 2、 Tan, Cheng-Xia,Shi, Yan-Xia,Weng, Jian-Quan,Liu, Xing-Hai,Li, Bao-Ju,Zhao, Wei-Guang. "Synthesis and antifungal activity of 1,2,4-triazole derivatives containing cyclopropane moiety". experimental part. p. 431 - 435. Retrieved 2012/07/03.