3,3-bis(4-hydroxy-3,5-diiodophenyl)-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 136971
• Molecular Formular: C20H10I4O4
• Molecular Mass: 821.90888
• Monoisotopic Mass: 821.6758008
• SMILES: c1ccc2c(c1)C(=O)OC2(c1cc(c(c(c1)I)O)I)c1cc(c(c(c1)I)O)I
• Canonical SMILES: O=C1OC(c2c1cccc2)(c1cc(I)c(c(c1)I)O)c1cc(I)c(c(c1)I)O
• InChI: InChI=1S/C20H10I4O4/c21-13-5-9(6-14(22)17(13)25)20(10-7-15(23)18(26)16(24)8-10)12-4-2-1-3-11(12)19(27)28-20/h1-8,25-26H
• InChIKey: FWQKRBDABCRWKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-bis(4-hydroxy-3,5-diiodophenyl)-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 3,3-bis(4-hydroxy-3,5-diiodophenyl)-2-benzofuran-1-one
• Synonyms: 3′,3′′,5′,5′′-Tetraiodophenolphthalein

Database IDs

• CAS Number: 386-17-4
• EC Number: 206-857-9
• MDL Number: MFCD00001614
• PubChem SID: 162231238; 24853469
• PubChem CID: 67846

CALCULATED PROPERTIES

• LogD (pH = 7.4): 7.2645802
• Log P: 8.069079
• Molar Refractivity: 144.4873 cm^3
• Polarizability: 55.757236 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false
• Acid pKa: 6.907284
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 8.052371

PROPERTIES

Physical Property

• Melting Point: 268 °C (dec.)(lit.)
• Absorption Wavelength: λmax 400 nm; λmax 590 nm (2nd)

Safety Information

• RTECS: SM8397000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: indicator grade
• Empirical Formula (Hill Notation): C20H10I4O4