5-Bromo-2-adamantanone - ≥98%(GC) , CAS No.20098-20-8

CAS: 20098-20-8 Cat. No.: B152784 Peso molecular: 229.12

GRADE & PURITY ≥98%(GC)

Synonyms

FT-0715864 | 5-Bromo-2-adamantanone # | AKOS016844278 | Tricyclo[3.3.1.13,7]decan-2-one, 5-bromo- | J-013007 | 5-Bromo-2-adamantanone | 5-bromo-2-oxoadamantane | 5-Bromoadamantan-2-one | 1-Bromoadamantan-4-one | A814240 | 4-(3-Chlorophenoxy)butyricacid |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

FT-0715864 | 5-Bromo-2-adamantanone # | AKOS016844278 | Tricyclo[3.3.1.13, 7]decan-2-one, 5-bromo- | J-013007 | 5-Bromo-2-adamantanone | 5-bromo-2-oxoadamantane | 5-Bromoadamantan-2-one | 1-Bromoadamantan-4-one | A814240 | 4-(3-Chlorophenoxy)butyricacid |

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 488190519
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190519
• Sonrisas canónicas: C1C2CC3CC(C2)(CC1C3=O)Br
• IUPAC Name: 5-bromoadamantan-2-one
• InChIKey: TXEWIOREYPSNRR-UHFFFAOYSA-N
• INCHI: 1S/C10H13BrO/c11-10-3-6-1-7(4-10)9(12)8(2-6)5-10/h6-8H,1-5H2
• Isómeros SMILES: C1C2CC3CC(C2)(CC1C3=O)Br
• WGK Alemania: 3
• Peso molecular: 229.12
• Reaxy-Rn: 1943208
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1943208&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Cyclic ketones
            • Level7 Adamantanones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Cyclic ketones
• Direct Parent: Adamantanones
• Alternative Parents: Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Adamantanone - Organic oxide - Hydrocarbon derivative - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Aliphatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as adamantanones. These are organic compounds containing a ketone group is attached to the adamantane (tricyclo[3.3.1.1]decane) ring.
• 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

Propiedades químicas y físicas

• Punto de fusión (°C): 153 °C
• Peso molecular: 229.110 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 228.015 Da
• Monoisotopic Mass: 228.015 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 230.000
• 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