Hexadecyl isothiocyanate - ≥95% , CAS No.4426-87-3

CAS: 4426-87-3 Cat. No.: H353197 Fórmula: C₁₇H₃₃NS Peso molecular: 283.52 Número EC: 671-038-9

GRADE & PURITY ≥95%

Synonyms

Hexadecyl isothiocyanate | DTXSID80196091 | 1-Isothiocyanatohexadecane | AKOS015839819 | SCHEMBL9831163 | A826525 | FT-0635289 | Hexadecylisothiocyanate | 1-Isothiocyanatohexadecane #

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

Hexadecyl isothiocyanate | DTXSID80196091 | 1-Isothiocyanatohexadecane | AKOS015839819 | SCHEMBL9831163 | A826525 | FT-0635289 | Hexadecylisothiocyanate | 1-Isothiocyanatohexadecane #

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Argon charged,Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

Pubchem Sid

504757150

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504757150

Sonrisas canónicas

CCCCCCCCCCCCCCCCN=C=S

IUPAC Name

1-isothiocyanatohexadecane

InChIKey

KLULJVSOVKADRQ-UHFFFAOYSA-N

INCHI

1S/C17H33NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17-19/h2-16H2,1H3

Isómeros SMILES

CCCCCCCCCCCCCCCCN=C=S

Peso molecular

283.52

Reaxy-Rn

1785119

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1785119&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Clase Isothiocyanates

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Punto de ebullición (°C): 180°/0.35mm
• Peso molecular: 283.500 g/mol
• XLogP3: 9.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 15
• Exact Mass: 283.233 Da
• Monoisotopic Mass: 283.233 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 209.000
• 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

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 4426-87-3, the molecular formula is C17H33NS, and the molecular weight is 283.52 g/mol. InChIKey KLULJVSOVKADRQ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.