1-(3-Bromobenzyl)-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane - ≥97% , CAS No.951885-61-3

CAS: 951885-61-3 Cat. No.: B188643 Peso molecular: 299.2 PubChem CID: 26370212

GRADE & PURITY ≥97%

Synonyms

BNB88561 | 1-[(3-bromophenyl)methyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane | MFCD09878416 | DTXSID90650093 | AKOS015834649 | 1-(3-Bromobenzyl)-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane | BS-33327

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

BNB88561 | 1-[(3-bromophenyl)methyl]-4-methyl-2, 6, 7-trioxabicyclo[2.2.2]octane | MFCD09878416 | DTXSID90650093 | AKOS015834649 | 1-(3-Bromobenzyl)-4-methyl-2, 6, 7-trioxabicyclo[2.2.2]octane | BS-33327

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC12COC(OC1)(OC2)CC3=CC(=CC=C3)Br
• IUPAC Name: 1-[(3-bromophenyl)methyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane
• InChIKey: QJWQIXCPAVGZDM-UHFFFAOYSA-N
• INCHI: 1S/C13H15BrO3/c1-12-7-15-13(16-8-12,17-9-12)6-10-3-2-4-11(14)5-10/h2-5H,6-9H2,1H3
• Isómeros SMILES: CC12COC(OC1)(OC2)CC3=CC(=CC=C3)Br
• PubChem CID: 26370212
• Peso molecular: 299.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromobenzenes
• Alternative Parents: Ortho esters Carboxylic acid orthoesters Aryl bromides 1,3-dioxanes Oxacyclic compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Ortho ester - Carboxylic acid orthoester - Bromobenzene - Aryl halide - Aryl bromide - Meta-dioxane - Orthocarboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as bromobenzenes. These are organic compounds containing a bromine atom attached to a benzene 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

• Peso molecular: 299.160 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 298.02 Da
• Monoisotopic Mass: 298.02 Da
• Topological Polar Surface Area: 27.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 270.000
• 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