3-(phenoxymethyl)-1-benzofuran-2-carboxylic acid

• ChemBase ID: 232131
• Molecular Formular: C16H12O4
• Molecular Mass: 268.26408
• Monoisotopic Mass: 268.07355886
• SMILES: c1(c(oc2c1cccc2)C(=O)O)COc1ccccc1
• Canonical SMILES: OC(=O)c1oc2c(c1COc1ccccc1)cccc2
• InChI: InChI=1S/C16H12O4/c17-16(18)15-13(10-19-11-6-2-1-3-7-11)12-8-4-5-9-14(12)20-15/h1-9H,10H2,(H,17,18)
• InChIKey: VJKTUIWQQYVRRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenoxymethyl)-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 3-(phenoxymethyl)-1-benzofuran-2-carboxylic acid
• Synonyms: 3-Phenoxymethyl-benzofuran-2-carboxylic acid

Database IDs

• CAS Number: 28664-92-8
• MDL Number: MFCD03986072
• PubChem SID: 164288041
• PubChem CID: 120004

CALCULATED PROPERTIES

• Acid pKa: 3.053846
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8634948
• LogD (pH = 7.4): -0.19108535
• Log P: 3.276755
• Molar Refractivity: 73.1086 cm^3
• Polarizability: 29.147997 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 3.832

Product Information

• Purity: 95%