1-Bromohexan-2-ol , CAS No.26818-04-2

CAS: 26818-04-2 Cat. No.: B1237272 分子式: C₆H₁₃BrO 分子量: 181.07 EC番号: 831-440-9

Storage

Room temperature

Specifications

保管条件

Room temperature

名前と識別子

• カノニカル・スマイル: CCCCC(CBr)O
• IUPAC Name: 1-bromohexan-2-ol
• InChIKey: DDKNWTWTCVDWQK-UHFFFAOYSA-N
• INCHI: 1S/C6H13BrO/c1-2-3-4-6(8)5-7/h6,8H,2-5H2,1H3
• 分子量: 181.07

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • 分類 Halohydrins
      • Subclass Bromohydrins

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• 分類: Halohydrins
• Subclass: Bromohydrins
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromohydrins
• Alternative Parents: Secondary alcohols Organobromides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Secondary alcohol - Bromohydrin - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organobromide - Alkyl halide - Alkyl bromide - Alcohol - Aliphatic acyclic compound
• 説明: This compound belongs to the class of organic compounds known as bromohydrins. These are alcohols substituted by a bromine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl 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

化学的性質と物理的性質

• 分子量: 181.070 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 180.015 Da
• Monoisotopic Mass: 180.015 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 47.800
• 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