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

• ChemBase ID: 61337
• Molecular Formular: C15H9FO3
• Molecular Mass: 256.2285632
• Monoisotopic Mass: 256.05357237
• SMILES: C\1(=C\c2cc(F)ccc2)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)O/C(=C\c1cccc(c1)F)/C2=O
• InChI: InChI=1S/C15H9FO3/c16-10-3-1-2-9(6-10)7-14-15(18)12-5-4-11(17)8-13(12)19-14/h1-8,17H/b14-7-
• InChIKey: CISJJIPWRRRGMU-AUWJEWJLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04158995
• PubChem SID: 162027078
• PubChem CID: 939330

CALCULATED PROPERTIES

• Acid pKa: 7.652406
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0383859
• LogD (pH = 7.4): 2.8502188
• Log P: 3.041411
• Molar Refractivity: 69.2436 cm^3
• Polarizability: 25.54912 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.16

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%