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

• ChemBase ID: 265222
• Molecular Formular: C9H8O3
• Molecular Mass: 164.15802
• Monoisotopic Mass: 164.04734412
• SMILES: C1(c2c(OC1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1COc2c1cccc2
• InChI: InChI=1S/C9H8O3/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-4,7H,5H2,(H,10,11)
• InChIKey: RBIFJUFOAYMXFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1-benzofuran-3-carboxylic acid
• IUPAC Traditional name: 2,3-dihydro-1-benzofuran-3-carboxylic acid
• Synonyms: 2,3-dihydro-1-benzofuran-3-carboxylic acid

Database IDs

• CAS Number: 39891-55-9
• MDL Number: MFCD08669486
• PubChem SID: 164321132
• PubChem CID: 562423

CALCULATED PROPERTIES

• Acid pKa: 3.8216705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.44715306
• LogD (pH = 7.4): -2.0181813
• Log P: 1.234115
• Molar Refractivity: 41.9167 cm^3
• Polarizability: 16.33412 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 1.119

Product Information

• Purity: 95%; 98%