1-Dodecyl isothiocyanate - ≥90% , CAS No.1072-32-8

CAS: 1072-32-8 Cat. No.: D299759 Fórmula: CH₃(CH₂)₁₁NCS Peso molecular: 227.41 Número CE: 671-060-9

GRAU & PUREZA ≥90%

Synonyms

DODECYL ISOTHIOCYANATE, 1- | FT-0627521 | N-Dodecyl Isothiocyanate | 1-DODECYLISOTHIOCYANATE | C13H25NS | ISOTHIOCYANIC ACID, DODECYL ESTER | Dodecyl isothiocyanate | 1-Isothiocyanatododecane | 1-Isothiocyanato-dodecane | 1-Isothiocyanatododecane # | SCHE

Storage

Room temperature

Shipped In

Normal

Especificações

Sinónimos

DODECYL ISOTHIOCYANATE, 1- | FT-0627521 | N-Dodecyl Isothiocyanate | 1-DODECYLISOTHIOCYANATE | C13H25NS | ISOTHIOCYANIC ACID, DODECYL ESTER | Dodecyl isothiocyanate | 1-Isothiocyanatododecane | 1-Isothiocyanato-dodecane | 1-Isothiocyanatododecane # | SCHE

Especificações e pureza

≥90%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥90%

Nomes e identificadores

Pubchem Sid

488183737

Sorrisos canónicos

CCCCCCCCCCCCN=C=S

IUPAC Name

1-isothiocyanatododecane

InChIKey

LPVQVNLMFKGGCH-UHFFFAOYSA-N

INCHI

1S/C13H25NS/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15/h2-12H2,1H3

SMILES isoméricas

CCCCCCCCCCCCN=C=S

Peso molecular

227.41

Reaxy-Rn

1774889

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1774889&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Classe Isothiocyanates

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Classe: 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
• Descrição: 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

Propriedades químicas e físicas

• Ponto de ebulição (°C): 174/1mm
• Peso molecular: 227.410 g/mol
• XLogP3: 7.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 11
• Exact Mass: 227.171 Da
• Monoisotopic Mass: 227.171 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 162.000
• 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