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

• ChemBase ID: 256465
• Molecular Formular: C15H8Cl2O3
• Molecular Mass: 307.12822
• Monoisotopic Mass: 305.98504948
• SMILES: C\1(=C\c2c(cc(cc2)Cl)Cl)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: Clc1ccc(c(c1)Cl)/C=C/1\Oc2c(C1=O)ccc(c2)O
• InChI: InChI=1S/C15H8Cl2O3/c16-9-2-1-8(12(17)6-9)5-14-15(19)11-4-3-10(18)7-13(11)20-14/h1-7,18H/b14-5-
• InChIKey: BEWJBEULVJXHNS-RZNTYIFUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04065089
• PubChem SID: 164312375
• PubChem CID: 1638292

CALCULATED PROPERTIES

• Acid pKa: 7.652177
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1037717
• LogD (pH = 7.4): 3.9155247
• Log P: 4.106798
• Molar Refractivity: 78.6368 cm^3
• Polarizability: 29.660538 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.443

Product Information

• Purity: 95%