tert-Butyl isothiocyanate - ≥99% , CAS No.590-42-1

CAS: 590-42-1 Cat. No.: B101363 Molecular Weight: 115.2 EC Number: 209-682-6

GRADE & PURITY ≥99%

Synonyms

Propane, 2-isothiocyanato-2-methyl- | DTXSID9060441 | tertiary butyl isothiocyanate | 2-Isothiocyanato-2-methylpropane # | BBL027481 | SCHEMBL330601 | BP-12928 | tert-Butyl isothiocyanate | tert-butylisothiocyanate | MFCD00004816 | butyl isothiocyanate, t

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Product Description
Adsorption of tert-butyl isothiocyanate at the Ge (100) surface was studied using multiple internal reflection FTIR spectroscopy, X-ray photoelectron spectroscopy and density functional theory modeling.
Product Application
tert-Butyl isothiocyanate has been used to modify the pore size of top layer of heterostructured surface mounted metal-organic frameworks.

Specifications

Synonyms

Propane, 2-isothiocyanato-2-methyl- | DTXSID9060441 | tertiary butyl isothiocyanate | 2-Isothiocyanato-2-methylpropane # | BBL027481 | SCHEMBL330601 | BP-12928 | tert-Butyl isothiocyanate | tert-butylisothiocyanate | MFCD00004816 | butyl isothiocyanate, t

Specifications & Purity

≥99%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC(C)(C)N=C=S
• IUPAC Name: 2-isothiocyanato-2-methylpropane
• InChIKey: ZFWFRTVIIMTOLY-UHFFFAOYSA-N
• INCHI: 1S/C5H9NS/c1-5(2,3)6-4-7/h1-3H3
• Isomeric SMILES: CC(C)(C)N=C=S
• WGK Germany: 3
• UN Number: 2929
• Packing Group: II
• Molecular Weight: 115.2
• Reaxy-Rn: 1361854
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1361854&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Isothiocyanates

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Isothiocyanates
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isothiocyanates
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture &heat sensitive.
• Refractive Index: 1.4810
• Flash Point(°F): 100.4 °F
• Flash Point(°C): 38 °C
• Boil Point(°C): 141~145℃
• Melt Point(°C): 10~12°C
• Molecular Weight: 115.200 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 115.046 Da
• Monoisotopic Mass: 115.046 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 95.100
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1