3-benzoyl-1-benzofuran-5-ol

• ChemBase ID: 40640
• Molecular Formular: C15H10O3
• Molecular Mass: 238.2381
• Monoisotopic Mass: 238.06299418
• SMILES: c1(c2c(oc1)ccc(c2)O)C(=O)c1ccccc1
• Canonical SMILES: Oc1ccc2c(c1)c(co2)C(=O)c1ccccc1
• InChI: InChI=1S/C15H10O3/c16-11-6-7-14-12(8-11)13(9-18-14)15(17)10-4-2-1-3-5-10/h1-9,16H
• InChIKey: HDHPCXZMHILLOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoyl-1-benzofuran-5-ol
• IUPAC Traditional name: 3-benzoyl-1-benzofuran-5-ol
• Synonyms: (5-Hydroxy-1-benzofuran-3-yl)(phenyl)methanone

Database IDs

• CAS Number: 17249-62-6
• MDL Number: MFCD00438730
• PubChem SID: 162045403
• PubChem CID: 595415

CALCULATED PROPERTIES

• Acid pKa: 8.999932
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2880204
• LogD (pH = 7.4): 3.2774506
• Log P: 3.288157
• Molar Refractivity: 67.4555 cm^3
• Polarizability: 26.977472 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184 °C; 182-184°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%
• Classification: Derivatives & analogs of Natural Compounds