1-Chlorooctane - analytical standard , CAS No.111-85-3

CAS: 111-85-3 Cat. No.: C111402 Peso molecular: 148.67 Beilstein Registry Number: 1697464 Número EC: 203-915-5

GRADE & PURITY Analytical standard

Synonyms

Capryloylchloride | HSDB 5551 | 1-Chlorooctane; 1-Octyl chloride; Capryl chloride; NSC 5406; Octyl chloride; n-Octyl chloride | Octane, 1-chloro- | VS-02957 | 1-Octyl chloride | DTXCID501543 | 1-CHLOROOCTANE [HSDB] | NCGC00259264-01 | Tox21_302948 | UNII-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Capryloylchloride | HSDB 5551 | 1-Chlorooctane; 1-Octyl chloride; Capryl chloride; NSC 5406; Octyl chloride; n-Octyl chloride | Octane, 1-chloro- | VS-02957 | 1-Octyl chloride | DTXCID501543 | 1-CHLOROOCTANE [HSDB] | NCGC00259264-01 | Tox21_302948 | UNII-

Especificaciones y pureza

analytical standard

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

Analytical standard

Nombres e identificadores

• Sonrisas canónicas: CCCCCCCCCl
• IUPAC Name: 1-chlorooctane
• InChIKey: CNDHHGUSRIZDSL-UHFFFAOYSA-N
• INCHI: 1S/C8H17Cl/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3
• Isómeros SMILES: CCCCCCCCCl
• WGK Alemania: 2
• Peso molecular: 148.67
• Beilstein: 1697464
• Reaxy-Rn: 1697464
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1697464&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Clase Organochlorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Clase: Organochlorides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Organochlorides
• Alternative Parents: Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hydrocarbon derivative - Organochloride - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as organochlorides. These are compounds containing a chemical bond between a carbon atom and a chlorine atom.
• 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

Mecanismos de acción

Propiedades químicas y físicas

• Índice de refracción: 1.43
• Punto de inflamación (°F): 60 °C
• Punto de inflamación (°C): 60°C
• Punto de ebullición (°C): 183°C
• Peso molecular: 148.670 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 6
• Exact Mass: 148.102 Da
• Monoisotopic Mass: 148.102 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 43.800
• 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

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