2,3-dihydro-1-benzofuran-6-carboxylic acid

• ChemBase ID: 294120
• Molecular Formular: C9H8O3
• Molecular Mass: 164.15802
• Monoisotopic Mass: 164.04734412
• SMILES: OC(=O)c1ccc2CCOc2c1
• Canonical SMILES: OC(=O)c1ccc2c(c1)OCC2
• InChI: InChI=1S/C9H8O3/c10-9(11)7-2-1-6-3-4-12-8(6)5-7/h1-2,5H,3-4H2,(H,10,11)
• InChIKey: GOWYEADOSDCIEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1-benzofuran-6-carboxylic acid
• IUPAC Traditional name: 2,3-dihydro-1-benzofuran-6-carboxylic acid
• Synonyms: 2,3-Dihydrobenzofuran-6-carboxylic acid

Database IDs

• CAS Number: 301836-57-7
• MDL Number: MFCD10000605
• PubChem SID: 180679651
• PubChem CID: 18414574

CALCULATED PROPERTIES

• Acid pKa: 3.9934285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.0027460118
• LogD (pH = 7.4): -1.6497812
• Log P: 1.5130459
• Molar Refractivity: 43.087 cm^3
• Polarizability: 16.23485 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%