5-(2,5-dichlorobenzoyl)-2,3-dihydro-1-benzofuran

• ChemBase ID: 279300
• Molecular Formular: C15H10Cl2O2
• Molecular Mass: 293.1447
• Monoisotopic Mass: 292.00578492
• SMILES: c1(C(=O)c2cc3c(OCC3)cc2)c(ccc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)c1ccc2c(c1)CCO2)Cl
• InChI: InChI=1S/C15H10Cl2O2/c16-11-2-3-13(17)12(8-11)15(18)10-1-4-14-9(7-10)5-6-19-14/h1-4,7-8H,5-6H2
• InChIKey: WWNMPQMGUGAXFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,5-dichlorobenzoyl)-2,3-dihydro-1-benzofuran
• IUPAC Traditional name: 5-(2,5-dichlorobenzoyl)-2,3-dihydro-1-benzofuran
• Synonyms: 5-[(2,5-dichlorophenyl)carbonyl]-2,3-dihydro-1-benzofuran

Database IDs

• MDL Number: MFCD12541720
• PubChem SID: 164335210
• PubChem CID: 43338466

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5229053
• LogD (pH = 7.4): 4.5229053
• Log P: 4.5229053
• Molar Refractivity: 76.0159 cm^3
• Polarizability: 29.290743 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 4.763

Product Information

• Purity: 95%