4,5,6,7-tetrabromo-3,3-bis(4-hydroxyphenyl)-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 112011
• Molecular Formular: C20H10Br4O4
• Molecular Mass: 633.907
• Monoisotopic Mass: 629.7312568
• SMILES: Oc1ccc(cc1)C1(OC(=O)c2c(Br)c(Br)c(Br)c(Br)c12)c1ccc(O)cc1
• Canonical SMILES: Oc1ccc(cc1)C1(OC(=O)c2c1c(Br)c(Br)c(c2Br)Br)c1ccc(cc1)O
• InChI: InChI=1S/C20H10Br4O4/c21-15-13-14(16(22)18(24)17(15)23)20(28-19(13)27,9-1-5-11(25)6-2-9)10-3-7-12(26)8-4-10/h1-8,25-26H
• InChIKey: GNJLVMKERYSIAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrabromo-3,3-bis(4-hydroxyphenyl)-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 4,5,6,7-tetrabromo-3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one
• Synonyms: TETRABROMOPHENOLPHTHALEIN SODIUM SALT

Database IDs

• CAS Number: 13027-28-6
• PubChem SID: 162097262
• PubChem CID: 83058

CALCULATED PROPERTIES

• Acid pKa: 9.157403
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 7.428217
• LogD (pH = 7.4): 7.420797
• Log P: 7.428312
• Molar Refractivity: 121.5285 cm^3
• Polarizability: 46.21037 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05222189

MP Biomedicals Rare Chemical collection