1-Chlorohexane - Standard for GC, ≥99.5%(GC) , CAS No.544-10-5

CAS: 544-10-5 Cat. No.: C109281 Molecular Weight: 120.62 Beilstein Registry Number: 1731289 EC Number: 208-859-5

GRADE & PURITY Standard for GC, ≥99.5%(GC)

Synonyms

1-Chlorohexane, 96% | SCHEMBL51706 | EC 208-859-5 | normal-Hexyl chloride | 1-Chlorohexane, analytical standard | R5L7I6O9NW | InChI=1/C6H13Cl/c1-2-3-4-5-6-7/h2-6H2,1H3 | 1-CHLOROHEXANE [MI] | Hexyl chloride | STL481900 | 1-CHLOROHEXANE | 1-Chloro-hexane

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

1-Chlorohexane, 96% | SCHEMBL51706 | EC 208-859-5 | normal-Hexyl chloride | 1-Chlorohexane, analytical standard | R5L7I6O9NW | InChI=1/C6H13Cl/c1-2-3-4-5-6-7/h2-6H2, 1H3 | 1-CHLOROHEXANE [MI] | Hexyl chloride | STL481900 | 1-CHLOROHEXANE | 1-Chloro-hexane

Specifications & Purity

Standard for GC, ≥99.5%(GC)

Storage

Room temperature

Shipped In

FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Standard for GC

Purity

≥99.5%(GC)

Names and Identifiers

• Canonical Smiles: CCCCCCCl
• IUPAC Name: 1-chlorohexane
• InChIKey: MLRVZFYXUZQSRU-UHFFFAOYSA-N
• INCHI: 1S/C6H13Cl/c1-2-3-4-5-6-7/h2-6H2,1H3
• Isomeric SMILES: CCCCCCCl
• WGK Germany: 1
• UN Number: 1993
• Packing Group: I
• Molecular Weight: 120.62
• Beilstein: 1731289
• Reaxy-Rn: 1731289
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1731289&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Organochlorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: 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
• Description: 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water, soluble in most organic solvents such as methanol, ethanol, benzene, and oils.
• Refractive Index: 1.419
• Flash Point(°F): 80.6 °F
• Flash Point(°C): 27 °C
• Boil Point(°C): 133-134°C
• Melt Point(°C): -94°C
• Molecular Weight: 120.620 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 4
• Exact Mass: 120.071 Da
• Monoisotopic Mass: 120.071 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 27.400
• 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

References

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