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

CAS: 86-76-0 Cat. No.: B398413 Molecular Weight: 247.087 EC Number: 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

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

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504751188
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751188
• Canonical Smiles: 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
• Isomeric SMILES: C1=CC=C2C(=C1)C3=C(O2)C=CC(=C3)Br
• Molecular Weight: 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
    • Class Benzofurans
      • Subclass Dibenzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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

Chemical and Physical Properties

• Boil Point(°C): 220 °C/40 mmHg
• Melt Point(°C): 110-115°C
• Molecular Weight: 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