trans-4-Methylcyclohexyl Isocyanate - ≥98%(GC) , CAS No.32175-00-1

CAS: 32175-00-1 Cat. No.: M140073 Peso molecular: 139.2 Número EC: 608-715-5

GRADE & PURITY ≥98%(GC)

Synonyms

(1-ethoxycyclopropoxy)-trimethylsilane | SWSXEZOUBBVKCO-ZKCHVHJHSA-N | AB04647 | (1r,4r)-1-isocyanato-4-methylcyclohexane | FT-0639009 | trans-1-Isocyanato-4-methylcyclohexane | trans-4-methylcyclohexyl isocyanate | trans-4-Methyl-cyclohexyl isocyanate |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

(1-ethoxycyclopropoxy)-trimethylsilane | SWSXEZOUBBVKCO-ZKCHVHJHSA-N | AB04647 | (1r, 4r)-1-isocyanato-4-methylcyclohexane | FT-0639009 | trans-1-Isocyanato-4-methylcyclohexane | trans-4-methylcyclohexyl isocyanate | trans-4-Methyl-cyclohexyl isocyanate |

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 504766402
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766402
• Sonrisas canónicas: CC1CCC(CC1)N=C=O
• IUPAC Name: 1-isocyanato-4-methylcyclohexane
• InChIKey: SWSXEZOUBBVKCO-UHFFFAOYSA-N
• INCHI: 1S/C8H13NO/c1-7-2-4-8(5-3-7)9-6-10/h7-8H,2-5H2,1H3
• Isómeros SMILES: CC1CCC(CC1)N=C=O
• Peso molecular: 139.2
• Reaxy-Rn: 878661
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=878661&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 Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic 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

• Punto de ebullición (°C): 65°C/6mmHg
• Peso molecular: 139.190 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 139.1 Da
• Monoisotopic Mass: 139.1 Da
• Topological Polar Surface Area: 29.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 141.000
• 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