1-benzofuran-3-carboxylic acid

• ChemBase ID: 14055
• Molecular Formular: C9H6O3
• Molecular Mass: 162.14214
• Monoisotopic Mass: 162.03169405
• SMILES: c1(coc2c1cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1coc2c1cccc2
• InChI: InChI=1S/C9H6O3/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5H,(H,10,11)
• InChIKey: BENJFDPHDCGUAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzofuran-3-carboxylic acid
• IUPAC Traditional name: 1-benzofuran-3-carboxylic acid
• Synonyms: Benzofuran-3-carboxylic acid; 1-Benzofuran-3-carboxylic acid; 3-Carboxybenzo[b]furan; 1-Benzofuran-3-carboxylic acid; Benzo[b]furan-3-carboxylic acid 97%

Database IDs

• CAS Number: 26537-68-8
• MDL Number: MFCD01006722
• PubChem SID: 160977362
• PubChem CID: 595655

CALCULATED PROPERTIES

• Acid pKa: 4.2581363
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5261248
• LogD (pH = 7.4): -1.2031186
• Log P: 1.7899522
• Molar Refractivity: 42.1553 cm^3
• Polarizability: 17.03661 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C; 163 - 164 °C; 163-164°C
• Hydrophobicity(logP): 2.445

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 97%