2-cyclopropanecarbonyl-1-benzofuran

• ChemBase ID: 272947
• Molecular Formular: C12H10O2
• Molecular Mass: 186.2066
• Monoisotopic Mass: 186.06807956
• SMILES: c1(oc2c(c1)cccc2)C(=O)C1CC1
• Canonical SMILES: O=C(c1cc2c(o1)cccc2)C1CC1
• InChI: InChI=1S/C12H10O2/c13-12(8-5-6-8)11-7-9-3-1-2-4-10(9)14-11/h1-4,7-8H,5-6H2
• InChIKey: FVXNYODYQKTLDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropanecarbonyl-1-benzofuran
• IUPAC Traditional name: 2-cyclopropanecarbonyl-1-benzofuran
• Synonyms: 2-cyclopropanecarbonyl-1-benzofuran

Database IDs

• MDL Number: MFCD18483222
• PubChem SID: 164328857
• PubChem CID: 52908221

CALCULATED PROPERTIES

• Acid pKa: 15.998395
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3898141
• LogD (pH = 7.4): 2.3898141
• Log P: 2.3898141
• Molar Refractivity: 52.5786 cm^3
• Polarizability: 21.416687 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 2.725

Product Information

• Purity: 95%