2,3-dihydro-1-benzofuran-5-carboxylic acid

• ChemBase ID: 87712
• Molecular Formular: C9H8O3
• Molecular Mass: 164.15802
• Monoisotopic Mass: 164.04734412
• SMILES: O1CCc2c1ccc(c2)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C9H8O3/c10-9(11)7-1-2-8-6(5-7)3-4-12-8/h1-2,5H,3-4H2,(H,10,11)
• InChIKey: YXYOLVAXVPOIMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1-benzofuran-5-carboxylic acid
• IUPAC Traditional name: 2,3-dihydro-1-benzofuran-5-carboxylic acid
• Synonyms: 2,3-dihydrobenzo[b]furan-5-carboxylic acid; 2,3-Dihydrobenzofuran-5-carboxylic acid; 2,3-Dihydro-1-benzofuran-5-carboxylic acid; 5-Carboxy-2,3-dihydrobenzo[b]furan; 2,3-Dihydrobenzo[b]furan-5-carboxylic acid 97%; 2,3-dihydro-1-benzofuran-5-carboxylic acid

Database IDs

• CAS Number: 76429-73-7; 69999-16-2
• MDL Number: MFCD00085012
• PubChem SID: 162074752
• PubChem CID: 676583

CALCULATED PROPERTIES

• Acid pKa: 4.352664
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33762482
• LogD (pH = 7.4): -1.410988
• Log P: 1.5130459
• Molar Refractivity: 43.087 cm^3
• Polarizability: 16.234282 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C; 194-197°C
• Hydrophobicity(logP): 2.158

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 97%
• Classification: Derivatives & analogs of Natural Compounds