chempirical

3′,6′-Dichlorospiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one

C20H10Cl2O3CAS 630-88-6369.20 g/mol

Open in Covalent MOL file
OOClOCl
Aryl halideEsterEtherLactone

Properties

Molecular formula
C20H10Cl2O3
Molar mass
369.20 g/mol
Exact mass
368.0007 Da
Melting point
255–257 °C
logP
5.56Crippen estimate
Polar surface area
35.5 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
0

Identifiers

CAS number
630-88-6
SMILES
O=C1OC2(c3ccc(Cl)cc3Oc3cc(Cl)ccc32)c2ccccc21
InChIKey
LNBKJWCRFAZVLK-UHFFFAOYSA-N
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

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Names and synonyms

8 names
  • Spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one, 3′,6′-dichloro-
  • Fluoran, 3′,6′-dichloro-
  • Fluorescein dichloride
  • 3′,6′-Dichlorofluoran
  • 3,6-Dichlorofluorescein
  • NSC 231613
  • 3′,6′-Dichlorospiro(phthalide-3,9′-xanthene)
  • 3′,6′-Dichlorospiro[2-benzofuran-3,9′-xanthene]-1-one

Work with 3′,6′-Dichlorospiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Fluorescein2321-07-568 % similar Sodium fluorescein518-47-864 % similar Solvent red 49509-34-263 % similar Dichlorofluorescein76-54-063 % similar 3′,6′-Diacetylfluorescein596-09-861 % similar Naphtholphthalein596-01-051 % similar 5-Aminofluorescein3326-34-951 % similar 5-Fam76823-03-549 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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