4,5,6,7-tetrachloro-3',6'-dihydroxy-2',4',5',7'-tetraiodo-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one

• ChemBase ID: 150840
• Molecular Formular: C20H4Cl4I4O5
• Molecular Mass: 973.67264
• Monoisotopic Mass: 971.49917595
• SMILES: c1c2c(c(c(c1I)O)I)Oc1c(cc(c(c1I)O)I)C12c2c(c(c(c(c2Cl)Cl)Cl)Cl)C(=O)O1
• Canonical SMILES: Oc1c(I)cc2c(c1I)Oc1c(C32OC(=O)c2c3c(Cl)c(Cl)c(c2Cl)Cl)cc(c(c1I)O)I
• InChI: InChI=1S/C20H4Cl4I4O5/c21-9-7-8(10(22)12(24)11(9)23)20(33-19(7)31)3-1-5(25)15(29)13(27)17(3)32-18-4(20)2-6(26)16(30)14(18)28/h1-2,29-30H
• InChIKey: IICCLYANAQEHCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrachloro-3',6'-dihydroxy-2',4',5',7'-tetraiodo-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one
• IUPAC Traditional name: rose bengal
• Synonyms: Rose Bengal lactone

Database IDs

• CAS Number: 4159-77-7
• EC Number: 223-993-4
• MDL Number: MFCD00013321
• PubChem SID: 162245000; 24859760
• PubChem CID: 69439

CALCULATED PROPERTIES

• Acid pKa: 6.4986353
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 9.970146
• LogD (pH = 7.4): 8.645218
• Log P: 10.0123
• Molar Refractivity: 163.8893 cm^3
• Polarizability: 64.09854 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 280 °C (dec.)(lit.)
• Absorption Wavelength: λmax 557 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C20H4Cl4I4O5

DETAILS

Sigma Aldrich - 328960

Packaging
1 g in glass bottle