7-ethoxy-1-benzofuran-2-carboxylic acid

• ChemBase ID: 7954
• Molecular Formular: C11H10O4
• Molecular Mass: 206.1947
• Monoisotopic Mass: 206.0579088
• SMILES: c1cc(c2c(c1)cc(o2)C(=O)O)OCC
• Canonical SMILES: CCOc1cccc2c1oc(c2)C(=O)O
• InChI: InChI=1S/C11H10O4/c1-2-14-8-5-3-4-7-6-9(11(12)13)15-10(7)8/h3-6H,2H2,1H3,(H,12,13)
• InChIKey: DQJVZIUEXPTEKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethoxy-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 7-ethoxy-1-benzofuran-2-carboxylic acid
• Synonyms: 7-Ethoxybenzofuran-2-carboxylic acid; 7-Ethoxybenzo[b]furan-2-carboxylic acid; 7-乙氧基苯呋喃-2-甲酸

Database IDs

• CAS Number: 206559-61-7
• MDL Number: MFCD00060710
• PubChem SID: 160971261
• PubChem CID: 736202

CALCULATED PROPERTIES

• Acid pKa: 3.1320279
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43179387
• LogD (pH = 7.4): -1.5475657
• Log P: 1.9090899
• Molar Refractivity: 53.2446 cm^3
• Polarizability: 21.411907 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196-199°C; 198-200°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%