SEC-BUTYL ISOTHIOCYANATE

Base Information

• Chemical Name: SEC-BUTYL ISOTHIOCYANATE
• CAS No.: 4426-79-3
• Molecular Formula: C₅H₉NS
• Molecular Weight: 115.199
• Hs Code.: 2930909090
• European Community (EC) Number: 224-609-8
• UNII: 126JI237AW
• DSSTox Substance ID: DTXSID80863392
• Nikkaji Number: J101.009C
• Wikidata: Q27251375
• Pharos Ligand ID: Y4GGY7GJ3Q2W
• ChEMBL ID: CHEMBL3593576
• Mol file: 4426-79-3.mol

Synonyms:Isothiocyanicacid, sec-butyl ester (6CI,7CI,8CI);1-Methylpropyl isothiocyanate;2-Butylisothiocyanate;2-Isothiocyanatobutane;sec-Butyl isothiocyanate;

Chemical Property of SEC-BUTYL ISOTHIOCYANATE

Chemical Property:

• Vapor Pressure: 3.24mmHg at 25°C
• Refractive Index: 1.485
• Boiling Point: 159.5 °C at 760 mmHg
• Flash Point: 44.2 °C
• PSA: 44.45000
• Density: 0.92 g/cm³
• LogP: 1.88770
• Sensitive.: Moisture Sensitive
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 115.04557046
• Heavy Atom Count: 7
• Complexity: 84.1

Purity/Quality:

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

2-Isothiocyanatobutane ^*data from reagent suppliers

Safty Information:

• Statements: 23/24/25-36/37/38-36
• Safety Statements: 26-27-38

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)N=C=S

Technology Process of SEC-BUTYL ISOTHIOCYANATE

There total 11 articles about SEC-BUTYL 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: 85.0%

SEC-BUTYLAMINE (33966-50-6) + di-2-pyridyl thionocarbonate (96989-50-3) → 2-hydroxypyridin (142-08-5) + sec-butyl isothiocyanate (116724-11-9,623-45-0,4426-79-3,116724-12-0)

Guidance literature:

In dichloromethane; for 0.0833333h; Ambient temperature;

DOI:10.1016/S0040-4039(00)98578-2

Reference yield: 71.0%

(+/-)sec-butyl isocyanide (14069-89-7) → sec-butyl isothiocyanate (116724-11-9,623-45-0,4426-79-3,116724-12-0)

Guidance literature:

With selenium; sulfur; triethylamine; In tetrahydrofuran; for 3h; Heating;

DOI:10.1016/0040-4039(91)80817-P

Reference yield: 62.0%

carbon disulfide (75-15-0,12122-00-8) + SEC-BUTYLAMINE (33966-50-6) → sec-butyl isothiocyanate (116724-11-9,623-45-0,4426-79-3,116724-12-0)

Guidance literature:

carbon disulfide; SEC-BUTYLAMINE; In tetrahydrofuran; at 0 - 5 ℃; for 3h;

With CYANAMID; triethylamine; In tetrahydrofuran; at 40 ℃; for 3h;

upstream raw materials:

carbon disulfide

SEC-BUTYLAMINE

di-2-pyridyl thionocarbonate

(+/-)sec-butyl isocyanide

Downstream raw materials:

R/S-N-(2-amino-5-methylsulfonylbenzenesulfonyl)-N'-2-butylthiourea

N_.N'-di-(sec-butyl)-thiourea

sec-Butyl-dithiocarbamic acid p-tolyl ester

(S)-1--thioharnstoff

Refernces

• 1、 Yamamoto, Tamotsu,Sugiyama, Susumu,Akimoto, Kenji,Hayashi, Kiyoshi. "ONE-POT SYNTHESIS OF ISOTHIOCYANATES FROM PRIMARY AMINES SYNTHESIS USING CYANAMIDE". . p. 346 - 349. Retrieved 2007/10/03.
• 2、 Trofimov, B. A.,Nedolya, N. A.,Gerasimova, V. V.,Voronkov, M. G.. "NEW METHOD FOR SYNTHESIS OF ISOTHIOCYANATES". . p. 1805 - 1806. Retrieved 2007/10/02.