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

• ChemBase ID: 61321
• Molecular Formular: C15H9ClO3
• Molecular Mass: 272.68316
• Monoisotopic Mass: 272.02402183
• SMILES: C\1(=C\c2c(Cl)cccc2)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)O/C(=C\c1ccccc1Cl)/C2=O
• InChI: InChI=1S/C15H9ClO3/c16-12-4-2-1-3-9(12)7-14-15(18)11-6-5-10(17)8-13(11)19-14/h1-8,17H/b14-7-
• InChIKey: JRUSQMJYCWZQOD-AUWJEWJLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04065083
• PubChem SID: 162027062
• PubChem CID: 944256

CALCULATED PROPERTIES

• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 7.652177
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.499727
• LogD (pH = 7.4): 3.3114803
• Log P: 3.5027537
• Molar Refractivity: 73.832 cm^3
• Polarizability: 27.752459 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.73

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%