4-(1-benzofuran-2-carbonyl)aniline

• ChemBase ID: 114692
• Molecular Formular: C15H11NO2
• Molecular Mass: 237.25334
• Monoisotopic Mass: 237.0789786
• SMILES: c1(oc2c(c1)cccc2)C(=O)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C15H11NO2/c16-12-7-5-10(6-8-12)15(17)14-9-11-3-1-2-4-13(11)18-14/h1-9H,16H2
• InChIKey: OJWSCIAZIQBNQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzofuran-2-carbonyl)aniline
• IUPAC Traditional name: 4-(1-benzofuran-2-carbonyl)aniline
• Synonyms: (4-Aminophenyl)(1-benzofuran-2-yl)methanone; (4-aminophenyl)(benzofuran-2-yl)methanone

Database IDs

• MDL Number: MFCD09259109
• PubChem SID: 162099648
• PubChem CID: 27568108

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6820881
• LogD (pH = 7.4): 2.6827884
• Log P: 2.6827974
• Molar Refractivity: 70.0525 cm^3
• Polarizability: 27.531734 Å^3
• Polar Surface Area: 56.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.714

Product Information

• Purity: 95+%