4-Bromophenyl phenyl ether (phenyl-D5) - ≥98 atom% D,≥98% , CAS No.93951-83-8

CAS: 93951-83-8 Cat. No.: B971073 Formule: BrC₆H₄OC₆D₅ Poids moléculaire: 254.13 Numéro CE: 663-927-5 PubChem CID: 16217402

GRADE & PURITY ≥98 atom% D,≥98%

Storage

Room temperature

Specifications

Spécifications et pureté

≥98 atom% D,≥98%

Conditions de stockage de stockage

Room temperature

Pureté

≥98 atom% D,≥98%

Noms et identifiants

Sourires canoniques

C1=CC=C(C=C1)OC2=CC=C(C=C2)Br

IUPAC Name

1-(4-bromophenoxy)-2,3,4,5,6-pentadeuteriobenzene

InChIKey

JDUYPUMQALQRCN-RALIUCGRSA-N

INCHI

1S/C12H9BrO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H/i1D,2D,3D,4D,5D

Isomères SMILES

[2H]C1=C(C(=C(C(=C1[2H])[2H])OC2=CC=C(C=C2)Br)[2H])[2H]

PubChem CID

16217402

Numéro ONU

3082

Poids moléculaire

254.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromodiphenyl ethers
• Alternative Parents: Diarylethers Phenoxy compounds Phenol ethers Bromobenzenes Aryl bromides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromodiphenyl ether - Diaryl ether - Phenoxy compound - Phenol ether - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bromodiphenyl ethers. These are compounds that contain two benzene groups linked to each other via an ether bond, and where at least one ring is substituted with a bromo group.
• 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

Propriétés chimiques et physiques

• Point d'éclair (°F): >230 °F
• Point d'éclair (°C): >110 °C
• Point d'ébullition (°C): 305℃ (lit.)
• Poids moléculaire: 254.130 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 253.015 Da
• Monoisotopic Mass: 253.015 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 158.000
• Isotope Atom Count: 5
• 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