4-bromo-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

• ChemBase ID: 180429
• Molecular Formular: C12H7BrO
• Molecular Mass: 247.08738
• Monoisotopic Mass: 245.96802684
• SMILES: o1c2c(c3c1cccc3)cc(cc2)Br
• Canonical SMILES: Brc1ccc2c(c1)c1ccccc1o2
• InChI: InChI=1S/C12H7BrO/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H
• InChIKey: CRJISNQTZDMKQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene
• IUPAC Traditional name: 2-bromodibenzofuran
• Synonyms: 2-Bromodibenzo[b,d]furan; 2-Bromodibenzofuran

Database IDs

• CAS Number: 86-76-0
• MDL Number: MFCD00092338
• PubChem SID: 164236339
• PubChem CID: 6856

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9199998
• LogD (pH = 7.4): 3.9199998
• Log P: 3.9199998
• Molar Refractivity: 58.8496 cm^3
• Polarizability: 24.862625 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%