(4-Bromobutoxy)cyclohexane - ≥95% , CAS No.21782-58-1

CAS: 21782-58-1 Cat. No.: B1288262 Molecular Weight: 235.16 EC Number: 828-073-1

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CCC(CC1)OCCCCBr
• IUPAC Name: 4-bromobutoxycyclohexane
• InChIKey: UEFLTNYXNXMBOL-UHFFFAOYSA-N
• INCHI: 1S/C10H19BrO/c11-8-4-5-9-12-10-6-2-1-3-7-10/h10H,1-9H2
• Molecular Weight: 235.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Dialkyl ethers
• Alternative Parents: Organobromides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Dialkyl ether - Hydrocarbon derivative - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.
• 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

Chemical and Physical Properties

• Molecular Weight: 235.160 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 234.062 Da
• Monoisotopic Mass: 234.062 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 100.000
• 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