2-bromodibenzofuran - ≥99% , CAS No.86-76-0

CAS: 86-76-0 Cat. No.: B398413 Formule: C₁₂H₇BrO Poids moléculaire: 247.087 Numéro CE: 659-733-5

GRADE & PURITY ≥99%

Synonyms

A847614 | SB66894 | EN300-212013 | 2-Bromodibenzo[b,d]furan | SCHEMBL67700 | B4459 | 4-bromo-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene | Dibenzofuran, 2-bromo- (8CI)(9CI) | MFCD00092338 | 2-BROMODIBENZOFURAN | 2-BROMO-DIBENZOFURAN | DTX

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

A847614 | SB66894 | EN300-212013 | 2-Bromodibenzo[b,d]furan | SCHEMBL67700 | B4459 | 4-bromo-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene | Dibenzofuran, 2-bromo- (8CI)(9CI) | MFCD00092338 | 2-BROMODIBENZOFURAN | 2-BROMO-DIBENZOFURAN | DTX

Spécifications et pureté

≥99%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥99%

Noms et identifiants

Pubchem Sid

504751188

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751188

Sourires canoniques

C1=CC=C2C(=C1)C3=C(O2)C=CC(=C3)Br

IUPAC Name

2-bromodibenzofuran

InChIKey

CRJISNQTZDMKQD-UHFFFAOYSA-N

INCHI

1S/C12H7BrO/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H

Isomères SMILES

C1=CC=C2C(=C1)C3=C(O2)C=CC(=C3)Br

Poids moléculaire

247.087

Reaxy-Rn

142199

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=142199&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzofurans
      • Subclass Dibenzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzofurans
• Subclass: Dibenzofurans
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzofurans
• Alternative Parents: Benzenoids Aryl bromides Heteroaromatic compounds Furans Oxacyclic compounds Organooxygen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzofuran - Benzenoid - Aryl halide - Aryl bromide - Heteroaromatic compound - Furan - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dibenzofurans. These are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan 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

Propriétés chimiques et physiques

• Point d'ébullition (°C): 220 °C/40 mmHg
• Point de fusion (°C): 110-115°C
• Poids moléculaire: 247.090 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 245.968 Da
• Monoisotopic Mass: 245.968 Da
• Topological Polar Surface Area: 13.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 218.000
• 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