3-[(propan-2-yloxy)methyl]-1-benzofuran-2-carboxylic acid

• ChemBase ID: 232811
• Molecular Formular: C13H14O4
• Molecular Mass: 234.24786
• Monoisotopic Mass: 234.08920893
• SMILES: c1(c(oc2c1cccc2)C(=O)O)COC(C)C
• Canonical SMILES: CC(OCc1c(oc2c1cccc2)C(=O)O)C
• InChI: InChI=1S/C13H14O4/c1-8(2)16-7-10-9-5-3-4-6-11(9)17-12(10)13(14)15/h3-6,8H,7H2,1-2H3,(H,14,15)
• InChIKey: IREYPHPPAJDVHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(propan-2-yloxy)methyl]-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 3-(isopropoxymethyl)-1-benzofuran-2-carboxylic acid
• Synonyms: 3-(isopropoxymethyl)-1-benzofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD04627327
• PubChem SID: 164288721
• PubChem CID: 3302763

CALCULATED PROPERTIES

• Acid pKa: 3.0542855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.053742833
• LogD (pH = 7.4): -1.1086693
• Log P: 2.359113
• Molar Refractivity: 62.7673 cm^3
• Polarizability: 25.09539 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 2.761

Product Information

• Purity: 95%