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

• ChemBase ID: 232812
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: c1(c(c2c(o1)cccc2)COCC)C(=O)O
• Canonical SMILES: CCOCc1c(oc2c1cccc2)C(=O)O
• InChI: InChI=1S/C12H12O4/c1-2-15-7-9-8-5-3-4-6-10(8)16-11(9)12(13)14/h3-6H,2,7H2,1H3,(H,13,14)
• InChIKey: QDLPJYSSHZFNAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 731802-26-9
• MDL Number: MFCD04627328
• PubChem SID: 164288722
• PubChem CID: 3589845

CALCULATED PROPERTIES

• Acid pKa: 3.054297
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.47030735
• LogD (pH = 7.4): -1.5252428
• Log P: 1.9425379
• Molar Refractivity: 58.3485 cm^3
• Polarizability: 23.256372 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 2.452

Product Information

• Purity: 95%