(2Z)-2-[(4-chlorophenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 61320
• Molecular Formular: C15H9ClO3
• Molecular Mass: 272.68316
• Monoisotopic Mass: 272.02402183
• SMILES: C\1(=C\c2ccc(Cl)cc2)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: Clc1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)O
• InChI: InChI=1S/C15H9ClO3/c16-10-3-1-9(2-4-10)7-14-15(18)12-6-5-11(17)8-13(12)19-14/h1-8,17H/b14-7-
• InChIKey: BDTDMWIIDULIHT-AUWJEWJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(4-chlorophenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-[(4-chlorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
• Synonyms: (2Z)-2-(4-Chlorobenzylidene)-6-hydroxy-1-benzofuran-3(2H)-one

Database IDs

• MDL Number: MFCD04194255
• PubChem SID: 162027061
• PubChem CID: 734286

CALCULATED PROPERTIES

• Acid pKa: 7.652429
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4997287
• LogD (pH = 7.4): 3.3115695
• Log P: 3.5027537
• Molar Refractivity: 73.832 cm^3
• Polarizability: 27.745024 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false