1346601-03-3 Purity
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Specification
The molecular formula is C20H4Br4Cl4O5.
The molecular weight is 785.7 g/mol.
The IUPAC name is 2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.
The InChI is InChI=1S/C20H4Br4Cl4O5/c21-5-1-3-17(9(23)15(5)29)32-18-4(2-6(22)16(30)10(18)24)20(3)8-7(19(31)33-20)11(25)13(27)14(28)12(8)26/h1-2,29-30H.
The InChIKey is ZYIBVBKZZZDFOY-UHFFFAOYSA-N.
The canonical SMILES is C1=C2C(=C(C(=C1Br)O)Br)OC3=C(C(=C(C=C3C24C5=C(C(=C(C(=C5Cl)Cl)Cl)Cl)C(=O)O4)Br)O)Br.
The CAS number is 13473-26-2.
The molecular weight is 785.7 g/mol according to PubChem.
The XLogP3-AA value is 8.7.
The hydrogen bond donor count is 2.