2-Isocyanatooctane , CAS No.99064-98-9

CAS: 99064-98-9 Cat. No.: I1265354 Formula: C₉H₁₇NO Peso molecolare: 155.241 PubChem CID: 2759399

Storage

Room temperature

Shipped In

Normal

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Nomi e identificatori

• Sorrisi canonici: CCCCCCC(C)N=C=O
• IUPAC Name: 2-isocyanatooctane
• InChIKey: FTWPDIQXUDUDPL-UHFFFAOYSA-N
• INCHI: 1S/C9H17NO/c1-3-4-5-6-7-9(2)10-8-11/h9H,3-7H2,1-2H3
• Isomeri SMILES: CCCCCCC(C)N=C=O
• PubChem CID: 2759399
• Peso molecolare: 155.241

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 155.240 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 155.131 Da
• Monoisotopic Mass: 155.131 Da
• Topological Polar Surface Area: 29.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 128.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1