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

• ChemBase ID: 80747
• Molecular Formular: C9H8O3
• Molecular Mass: 164.15802
• Monoisotopic Mass: 164.04734412
• SMILES: O1C(C(=O)O)Cc2ccccc12
• Canonical SMILES: OC(=O)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C9H8O3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-4,8H,5H2,(H,10,11)
• InChIKey: WEVFUSSJCGAVOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1914-60-9
• MDL Number: MFCD03086168
• PubChem SID: 162067867
• PubChem CID: 2776555

CALCULATED PROPERTIES

• Acid pKa: 3.519733
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.42729282
• LogD (pH = 7.4): -1.8239952
• Log P: 1.5454026
• Molar Refractivity: 41.6607 cm^3
• Polarizability: 16.335154 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C; 116-118°C
• Hydrophobicity(logP): 1.151

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 97%; 98%