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

• ChemBase ID: 279452
• Molecular Formular: C15H11ClO2
• Molecular Mass: 258.69964
• Monoisotopic Mass: 258.04475727
• SMILES: C(=O)(c1c(Cl)cccc1)c1cc2c(OCC2)cc1
• Canonical SMILES: Clc1ccccc1C(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C15H11ClO2/c16-13-4-2-1-3-12(13)15(17)11-5-6-14-10(9-11)7-8-18-14/h1-6,9H,7-8H2
• InChIKey: ZBTHDCCAAGVUMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11545190
• PubChem SID: 164335362
• PubChem CID: 43338442

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9188607
• LogD (pH = 7.4): 3.9188607
• Log P: 3.9188607
• Molar Refractivity: 71.2111 cm^3
• Polarizability: 27.403986 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.034

Product Information

• Purity: 95%