Heptyl Isocyanate - ≥97%(GC) , CAS No.4747-81-3

CAS: 4747-81-3 Cat. No.: H157417 Peso molecular: 141.21 Beilstein Registry Number: 4(4)741 Número EC: 625-979-7

GRADE & PURITY ≥97%(GC)

Synonyms

n-Heptyl isocyanate | 1-ISOCYANATOHEPTAN-2-YL | Heptane, 1-isocyanato- | n-Heptyl isocyanate;Heptyl isocyanate | SCHEMBL67024 | 1-heptyl isocyanate | Heptyl isocyanate | MFCD00144892 | N-HEPTYLISOCYANATE | DTXSID10197152 | GEO-01474 | heptylisocyanate | F

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

n-Heptyl isocyanate | 1-ISOCYANATOHEPTAN-2-YL | Heptane, 1-isocyanato- | n-Heptyl isocyanate;Heptyl isocyanate | SCHEMBL67024 | 1-heptyl isocyanate | Heptyl isocyanate | MFCD00144892 | N-HEPTYLISOCYANATE | DTXSID10197152 | GEO-01474 | heptylisocyanate | F

Especificaciones y pureza

≥97%(GC)

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%(GC)

Nombres e identificadores

• Sonrisas canónicas: CCCCCCCN=C=O
• IUPAC Name: 1-isocyanatoheptane
• InChIKey: RFXBSYPBSRSQDU-UHFFFAOYSA-N
• INCHI: 1S/C8H15NO/c1-2-3-4-5-6-7-9-8-10/h2-7H2,1H3
• Isómeros SMILES: CCCCCCCN=C=O
• WGK Alemania: 3
• Peso molecular: 141.21
• Beilstein: 4(4)741
• Reaxy-Rn: 1754817
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1754817&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass Isocyanates

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: Isocyanates
• Intermediate Tree Nodes: Not available
• Direct Parent: Isocyanates
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as isocyanates. These are organic compounds containing the isocyanic acid tautomer, HN=C=O, of cyanic acid, HOC#N or its hydrocarbyl derivatives RN=C=O.
• 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

• Sensibilidad: Moisture & heat sensitive
• Índice de refracción: 1.43
• Punto de inflamación (°F): 145.4 °F
• Punto de inflamación (°C): 62°C(lit.)
• Punto de ebullición (°C): 184°C(lit.)
• Peso molecular: 141.210 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 141.115 Da
• Monoisotopic Mass: 141.115 Da
• Topological Polar Surface Area: 29.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 106.000
• 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

Referencias

1. Houkang Pu, Hanjing Xue, Xiaojuan Wang, Weizheng Zhang, Xinyan Wang, Huacheng Xu, Yijun Huang, Congjie Gao, Xueli Gao.  (2025)  Nanobubbles-induced self-assembly of amphiphilic molecules for structural design and application to polyamide reverse osmosis membranes.  JOURNAL OF MEMBRANE SCIENCE,      [PMID:] [10.1016/j.memsci.2025.124754]