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

• ChemBase ID: 294228
• Molecular Formular: C12H7BrS
• Molecular Mass: 263.15298
• Monoisotopic Mass: 261.94518322
• SMILES: Brc1cc2c(sc3ccccc23)cc1
• Canonical SMILES: Brc1ccc2c(c1)c1ccccc1s2
• InChI: InChI=1S/C12H7BrS/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H
• InChIKey: IJICRIUYZZESMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 22439-61-8
• MDL Number: MFCD00089285
• PubChem SID: 180679759
• PubChem CID: 299508

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.713606
• LogD (pH = 7.4): 4.713606
• Log P: 4.713606
• Molar Refractivity: 63.2552 cm^3
• Polarizability: 26.649265 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%