CAS
98589-40-3 Purity
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98589-40-3 Purity
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Specification
The molecular formula is C9H4Cl2O3.
The molecular weight is 231.03 g/mol.
The IUPAC name is 6,7-dichloro-4-hydroxychromen-2-one.
The InChI is InChI=1S/C9H4Cl2O3/c10-5-1-4-7(12)3-9(13)14-8(4)2-6(5)11/h1-3,12H.
The InChIKey is ZNGOQLZHFHRBBZ-UHFFFAOYSA-N.
The Canonical SMILES is C1=C2C(=CC(=O)OC2=CC(=C1Cl)Cl)O.
The CAS number is 98591-22-1.
The XLogP3-AA value is 2.5.
Yes, it is a canonicalized compound.