GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC12CC3CC(C1)CC(C3)(C2)Br
• IUPAC Name: 1-bromo-3-methyladamantane
• InChIKey: MXAYGTASSPYUJB-UHFFFAOYSA-N
• INCHI: 1S/C11H17Br/c1-10-3-8-2-9(4-10)6-11(12,5-8)7-10/h8-9H,2-7H2,1H3
• Isomeric SMILES: CC12CC3CC(C1)CC(C3)(C2)Br
• PubChem CID: 429462
• Molecular Weight: 229.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Organobromides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Organobromides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Organobromides
• Alternative Parents: Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Hydrocarbon derivative - Organobromide - Alkyl halide - Alkyl bromide - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as organobromides. These are compounds containing a chemical bond between a carbon atom and a bromine 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

Chemical and Physical Properties

• Molecular Weight: 229.160 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 228.051 Da
• Monoisotopic Mass: 228.051 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 207.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1