Octylthiourea

Base Information

• Chemical Name: Octylthiourea
• CAS No.: 13281-03-3
• Molecular Formula: C9H20N2S
• Molecular Weight: 188.337
• Hs Code.: 2930909090
• European Community (EC) Number: 673-740-0
• DSSTox Substance ID: DTXSID50365252
• Wikidata: Q82149766
• Mol file: 13281-03-3.mol

Synonyms:1-Octyl-2-thiourea;Octylthiourea;13281-03-3;1-octylthiourea;N-octylthiourea;octyl isothiourea;SCHEMBL4192165;DTXSID50365252;MFCD00060473;AKOS001039229;Bibromodibenzo[b,def]chrysene-7,14-dione;FT-0636862;EN300-06962;A806502;J-006226

Chemical Property of Octylthiourea

Chemical Property:

• Vapor Pressure: 0.00461mmHg at 25°C
• Melting Point: 94-96 °C
• Refractive Index: 1.509
• Boiling Point: 277.1 °C at 760 mmHg
• PKA: 14.82±0.29(Predicted)
• Flash Point: 121.4 °C
• PSA: 70.14000
• Density: 0.967 g/cm³
• LogP: 3.27130
• XLogP3: 3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 7
• Exact Mass: 188.13471982
• Heavy Atom Count: 12
• Complexity: 115

Purity/Quality:

98%min ^*data from raw suppliers

1-Octyl-2-thiourea ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

Useful:

• Canonical SMILES: CCCCCCCCNC(=S)N

Technology Process of Octylthiourea

There total 4 articles about Octylthiourea 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: 95.0%

n-Octylamine (111-86-4) + thiourea (17356-08-0) → 1-n-octyl-2-thiourea (13281-03-3)

Guidance literature:

In 1,3,5-trimethyl-benzene; for 12h; Reagent/catalyst; Inert atmosphere;

Reference yield: 60.0%

(1-Benzotriazol-1-yl-octyl)-thiourea (117759-83-8) → 1,2,3-Benzotriazole (95-14-7,27556-51-0) + 1-n-octyl-2-thiourea (13281-03-3)

Guidance literature:

With sodium tetrahydroborate; In tetrahydrofuran; for 0.5h; Heating;

DOI:10.1016/S0040-4039(00)82034-1

Reference yield: 45.0%

ammonium thiocyanate (1147550-11-5) + n-octylamine hydrochloride (142-95-0) → 1-n-octyl-2-thiourea (13281-03-3)

Guidance literature:

In various solvent(s); for 1.5h; Heating;

DOI:10.1021/jm049263k

upstream raw materials:

(1-Benzotriazol-1-yl-octyl)-thiourea

ammonium thiocyanate

n-octylamine hydrochloride

Octanal

Downstream raw materials:

n-octylisothiocyanate

Refernces

• 1、 -. "ISOTHIOCYANATE PRODUCTION METHOD, COMPOSITION FOR TRANSPORTING AND STORING N-SUBSTITUTED O-SUBSTITUTED THIOCARBAMATE, AND ISOTHIOCYANATE COMPOSITION". Paragraph 0356-0358. . Retrieved 2016/10/10.
• 2、 Katritzky, Alan R.,Drewniak, Malgorzata. "A GENERAL METHOD FOR THE N-ALKYLATION OF THIOAMIDES.". . p. 1755 - 1758. Retrieved 2007/10/02.