tetrabromo-2H-benzo[d]1,3-dioxa-2-bismacyclopentan-2-ol

• ChemBase ID: 108927
• Molecular Formular: C6HBiBr4O3
• Molecular Mass: 649.66674
• Monoisotopic Mass: 645.64631489
• SMILES: O[Bi]1Oc2c(O1)c(Br)c(Br)c(Br)c2Br
• Canonical SMILES: O[Bi]1Oc2c(O1)c(Br)c(c(c2Br)Br)Br
• InChI: InChI=1S/C6H2Br4O2.Bi.H2O/c7-1-2(8)4(10)6(12)5(11)3(1)9;;/h11-12H;;1H2/q;+3;/p-3
• InChIKey: VTAVFIZOZUAKKE-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrabromo-2H-benzo[d]1,3-dioxa-2-bismacyclopentan-2-ol
• IUPAC Traditional name: bibrocathol
• Synonyms: BISMUTH TETRABROMOPYROCATECHOL

Database IDs

• CAS Number: 6915-57-7
• PubChem SID: 162095668
• PubChem CID: 16683103

CALCULATED PROPERTIES

• Acid pKa: 16.05301
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4812
• LogD (pH = 7.4): 4.4812
• Log P: 4.4812
• Molar Refractivity: 60.6468 cm^3
• Polarizability: 32.927357 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05209255

MP Biomedicals Rare Chemical collection