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

• ChemBase ID: 268333
• Molecular Formular: C16H11ClO4
• Molecular Mass: 302.70914
• Monoisotopic Mass: 302.03458651
• SMILES: c1(c(oc2c1cccc2)C(=O)O)COc1c(Cl)cccc1
• Canonical SMILES: OC(=O)c1oc2c(c1COc1ccccc1Cl)cccc2
• InChI: InChI=1S/C16H11ClO4/c17-12-6-2-4-8-14(12)20-9-11-10-5-1-3-7-13(10)21-15(11)16(18)19/h1-8H,9H2,(H,18,19)
• InChIKey: ZNXLPPWUYISSRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13381158
• PubChem SID: 164324243
• PubChem CID: 28943181

CALCULATED PROPERTIES

• Acid pKa: 3.0538452
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4675387
• LogD (pH = 7.4): 0.41295922
• Log P: 3.8807998
• Molar Refractivity: 77.9134 cm^3
• Polarizability: 31.041338 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 4.455

Product Information

• Purity: 95%