Thiocyanic acid, hexyl ester

Base Information

• Chemical Name: Thiocyanic acid, hexyl ester
• CAS No.: 6803-40-3
• Molecular Formula: C7H13NS
• Molecular Weight: 143.253
• Hs Code.: 2930909090
• NSC Number: 9042
• UNII: SCX6IA45CK
• DSSTox Substance ID: DTXSID30218217
• Nikkaji Number: J48.850J
• Wikidata: Q83095010
• Mol file: 6803-40-3.mol

Synonyms:hexyl thiocyanate;Thiocyanic acid, hexyl ester;6803-40-3;1-Thiocyanohexane;Hexylrhodanid;Thiocyanic acid hexyl ester;Hexylrhodanid [German];hexylthiocyanate;NSC 9042;SCX6IA45CK;(hexylsulfanyl)carbonitrile;BRN 1748295;NSC-9042;Hexylthiocyanat;1-thiocyanatohexane;n-hexyl thiocyanate;UNII-SCX6IA45CK;WLN: NCS6;1-HEXYL THIOCYANATE;Hexyl thiocyanate, AldrichCPR;SCHEMBL3507116;DTXSID30218217;NSC9042;AKOS006272605;LS-152698

Chemical Property of Thiocyanic acid, hexyl ester

Chemical Property:

• Vapor Pressure: 0.124mmHg at 25°C
• Boiling Point: 218.7°Cat760mmHg
• Flash Point: 86.1°C
• PSA: 49.09000
• Density: 0.945g/cm³
• LogP: 2.78098
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 143.07687059
• Heavy Atom Count: 9
• Complexity: 92.3

Purity/Quality:

98%min ^*data from raw suppliers

HEXYLTHIOCYANATE 98.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCSC#N

Technology Process of Thiocyanic acid, hexyl ester

There total 1 articles about Thiocyanic acid, hexyl ester 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:

4-bromo-butylselenocyanate (918945-55-8) + sodium n-hexylmercaptide (22487-02-1) → thiophene (110-01-0) + selenolane (3465-98-3) + 1-hexylthiocyanate (6803-40-3) + n-hexyl selenocyanate (60669-47-8)

Guidance literature:

In N,N-dimethyl-formamide; at 20 - 80 ℃; for 25h;

DOI:10.1055/s-2006-951470

Reference yield: 93.0%

1-hexylthiocyanate (6803-40-3) → Hexanethiol (111-31-9)

Guidance literature:

With tetraphosphorus decasulfide; In toluene; for 1h; Reflux;

DOI:10.3762/bjoc.13.117

Reference yield: 81.0%

1-hexylthiocyanate (6803-40-3) → dihexyl disulfide (10496-15-8)

Guidance literature:

With samarium; titanium tetrachloride; In tetrahydrofuran; at 0 ℃;

DOI:10.1080/00397919708004141

upstream raw materials:

4-bromo-butylselenocyanate

sodium n-hexylmercaptide

Downstream raw materials:

thiophosphoric acid S-hexyl ester-O,O'-dimethyl ester

O,O-diethyl S-hexyl phosphorothioate

thiocarbamic acid S-hexyl ester

1-hexanesulfonyl chloride

Refernces