17701-76-7

Basic information

• Product Name: TERT-OCTYL ISOTHIOCYANATE
• Synonyms: 2-Isothiocyanato-2,4,4-trimethylpentane;TERT-OCTYL ISOTHIOCYANATE;1,1,3,3-tetramethylbutyl isothiocyanate;tert-Octyl isothiocyanate,94%;1,1,3,3-Ttramethylbutyl isothiocyanate;t-Octyl- Isothiocyanate;tert-Octyl isothiocyate, 98%
• CAS NO: 17701-76-7
• Molecular Formula: C₉H₁₇NS
• Molecular Weight: 171.3
• EINECS: 241-710-2
• Product Categories: Building Blocks;Chemical Synthesis;Organic Building Blocks;Sulfur Compounds;Thiocyanates/Isothiocyanates
• Mol File: 17701-76-7.mol
• Article Data: 4

Chemical Properties

• Boiling Point: 227.7 °C at 760 mmHg
• Flash Point: 69 °C
• Appearance: Clear yellow to orange-brown liquid
• Density: 1.199
• Refractive Index: 1.483-1.487
• Storage Temp.: 0-6°C
• CAS DataBase Reference: TERT-OCTYL ISOTHIOCYANATE(CAS DataBase Reference)
• NIST Chemistry Reference: TERT-OCTYL ISOTHIOCYANATE(17701-76-7)
• EPA Substance Registry System: TERT-OCTYL ISOTHIOCYANATE(17701-76-7)

Safety Data

• Hazard Codes: Xn
• Statements: 36/37/38-20/21/22
• Safety Statements: 36/37/39-26
• RIDADR: 2810
• HazardClass: 6.1(b)
• PackingGroup: III
• Hazardous Substances Data: 17701-76-7(Hazardous Substances Data)

Usage

Chemical Properties

Clear yellow to orange-brown liquid

Synthesis Reference(s)

Journal of the American Chemical Society, 78, p. 4965, 1956 DOI: 10.1021/ja01600a043

InChI:InChI=1/C9H17NS/c1-8(2,3)6-9(4,5)10-7-11/h6H2,1-5H3

Upstream product

• 463-71-8 thiophosgene 
• 107-45-9 tert-Octylamine 
• 107-39-1 2,4,4-trimethyl-1-pentene 
• 14542-93-9 1,1,3,3-tetramethylbutane isonitrile 
• 13987-63-8 N-Methylen-1,1,3,3-tetramethylbutylamin 
• 6959-72-4 N,N'-bis-(1,1,3,3-tetramethyl-butyl)-thiourea 
• 75-15-0 carbon disulfide 

Downstream Products

• 6959-72-4 N,N'-bis-(1,1,3,3-tetramethyl-butyl)-thiourea 
• 132149-36-1 3'-<3-(1,1,3,3-Tetramethylbutyl)thioureido>-3'-deoxythymidine 
• 90228-54-9 (1,1,3,3-tetramethyl-butyl)-thiourea 

Relevant articles and documents

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Rhodium-catalyzed synthesis of isothiocyanate from isonitrile and sulfur

Rhodium complexes RhH(PPh3)4 and Rh(acac)(CH 2CH2)2 catalyze sulfuration of isonitrile with sulfur giving isothiocyanates in high yields. The metal-catalyzed reaction is rapid in refluxing acetone, and completes within 3 h in most cases. The reaction exhibits induction period, which disappeared by preheating sulfur in refluxing acetone for 1.5 h. Use of several organic polysulfides in this transformation was examined in order to compare the reactivity.

Sulfonylthiosemicarbazides, metal complexes thereof, and solutions containing such compounds for use in extraction of metal values

Certain sulfonylthiosemicarbazides, metal complexes thereof and solutions of said compounds in essentially water-immiscible, liquid hydrocarbon solvents are disclosed. The sulfonylthiosemicarbazides have the general structural formula: STR1 wherein R and R1 are as defined in the specification and claims hereof. Particular metal values are recovered from their aqueous solutions by using sulfonylthiosemicarbazides dissolved in essentially water-immiscible, liquid hydrocarbon solvents. The extraction process involves contacting the metal value containing aqueous solution with the solution of the sulfonylthiosemicarbazide in essentially water-immiscible, liquid hydrocarbon solvent and stripping the metal from the loaded organic phase.