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

• ChemBase ID: 256466
• Molecular Formular: C15H9BrO3
• Molecular Mass: 317.13416
• Monoisotopic Mass: 315.97350615
• SMILES: C\1(=C\c2c(Br)cccc2)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)O/C(=C\c1ccccc1Br)/C2=O
• InChI: InChI=1S/C15H9BrO3/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: ORWXAUFDAWANIC-AUWJEWJLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04177170
• PubChem SID: 164312376
• PubChem CID: 943253

CALCULATED PROPERTIES

• Acid pKa: 7.6522374
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6644351
• LogD (pH = 7.4): 3.4762096
• Log P: 3.6674616
• Molar Refractivity: 76.65 cm^3
• Polarizability: 28.649986 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.88

Product Information

• Purity: 95%