5-chloro-2-(4-methoxybenzoyl)-1-benzofuran

• ChemBase ID: 45109
• Molecular Formular: C16H11ClO3
• Molecular Mass: 286.70974
• Monoisotopic Mass: 286.03967189
• SMILES: c1(oc2c(c1)cc(cc2)Cl)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)c1cc2c(o1)ccc(c2)Cl
• InChI: InChI=1S/C16H11ClO3/c1-19-13-5-2-10(3-6-13)16(18)15-9-11-8-12(17)4-7-14(11)20-15/h2-9H,1H3
• InChIKey: AACRMSQFZNENME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(4-methoxybenzoyl)-1-benzofuran
• IUPAC Traditional name: 5-chloro-2-(4-methoxybenzoyl)-1-benzofuran
• Synonyms: (5-chloro-1-benzofuran-2-yl)(4-methoxyphenyl)methanone; (5-Chloro-1-benzofuran-2-yl)(4-methoxyphenyl)-methanone

Database IDs

• MDL Number: MFCD12922712
• PubChem SID: 162049872
• PubChem CID: 10565173

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9580967
• LogD (pH = 7.4): 3.9580967
• Log P: 3.9580967
• Molar Refractivity: 76.6201 cm^3
• Polarizability: 30.738987 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 137 °C; 136-137°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%