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

• ChemBase ID: 61329
• Molecular Formular: C15H8ClFO3
• Molecular Mass: 290.6736232
• Monoisotopic Mass: 290.01460002
• SMILES: C\1(=C\c2c(Cl)cccc2F)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)O/C(=C\c1c(F)cccc1Cl)/C2=O
• InChI: InChI=1S/C15H8ClFO3/c16-11-2-1-3-12(17)10(11)7-14-15(19)9-5-4-8(18)6-13(9)20-14/h1-7,18H/b14-7-
• InChIKey: CYXLDICAQDGQHC-AUWJEWJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
• Synonyms: (2Z)-2-(2-Chloro-6-fluorobenzylidene)-6-hydroxy-1-benzofuran-3(2H)-one

Database IDs

• MDL Number: MFCD04181737
• PubChem SID: 162027070
• PubChem CID: 944064

CALCULATED PROPERTIES

• Acid pKa: 7.6516805
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6424253
• LogD (pH = 7.4): 3.454006
• Log P: 3.6454556
• Molar Refractivity: 74.0484 cm^3
• Polarizability: 27.478748 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.873

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%