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

• ChemBase ID: 111451
• Molecular Formular: C20H8Cl4O5
• Molecular Mass: 470.08652
• Monoisotopic Mass: 467.91258408
• SMILES: Oc1ccc2c(Oc3cc(O)ccc3C32OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c32)c1
• Canonical SMILES: Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3c(Cl)c(Cl)c(c2Cl)Cl)ccc(c1)O
• InChI: InChI=1S/C20H8Cl4O5/c21-15-13-14(16(22)18(24)17(15)23)20(29-19(13)27)9-3-1-7(25)5-11(9)28-12-6-8(26)2-4-10(12)20/h1-6,25-26H
• InChIKey: QCPFFGGFHNZBEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrachloro-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one
• IUPAC Traditional name: 4,5,6,7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-1,9'-xanthene]-3-one
• Synonyms: TETRACHLOROFLUORESCEIN; 4,5,6,7-Tetrachloro-3',6'-dihydroxyspiro[isobenzofuran-1(3H),9'-[9H]-xanthene]-3-one; 4,5,6,7-Tetrachlorofluorescein; 4,5,6,7-四氯荧光素

Database IDs

• CAS Number: 6262-21-1
• EC Number: 228-413-3
• MDL Number: MFCD00010030
• PubChem SID: 24855030; 162103314
• PubChem CID: 80424

CALCULATED PROPERTIES

• Acid pKa: 8.718969
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.296261
• LogD (pH = 7.4): 6.2760625
• Log P: 6.2965217
• Molar Refractivity: 110.4393 cm^3
• Polarizability: 42.223988 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 496 nm

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Compostion: Dye content, 90%
• Empirical Formula (Hill Notation): C20H8Cl4O5

DETAILS

MP Biomedicals - 05219233

MP Biomedicals Rare Chemical collection