3',6'-dichloro-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one

• ChemBase ID: 137995
• Molecular Formular: C20H10Cl2O3
• Molecular Mass: 369.1976
• Monoisotopic Mass: 368.00069954
• SMILES: c1ccc2c(c1)C(=O)OC12c2ccc(cc2Oc2c1ccc(c2)Cl)Cl
• Canonical SMILES: Clc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)Cl
• InChI: InChI=1S/C20H10Cl2O3/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10H
• InChIKey: LNBKJWCRFAZVLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3',6'-dichloro-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one
• IUPAC Traditional name: 3',6'-dichlorospiro[2-benzofuran-1,9'-xanthene]-3-one
• Synonyms: Fluorescein dichloride; 3′,6′-Dichlorofluoran

Database IDs

• CAS Number: 630-88-6
• EC Number: 211-147-7
• MDL Number: MFCD00037841
• PubChem SID: 24872020; 162232254
• PubChem CID: 99508

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.695563
• LogD (pH = 7.4): 5.695563
• Log P: 5.695563
• Molar Refractivity: 96.8679 cm^3
• Polarizability: 36.939323 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 253-255 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C20H10Cl2O3