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

• ChemBase ID: 266006
• Molecular Formular: C9H8O3
• Molecular Mass: 164.15802
• Monoisotopic Mass: 164.04734412
• SMILES: C(=O)(c1cc2c(cc1)COC2)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)COC2
• InChI: InChI=1S/C9H8O3/c10-9(11)6-1-2-7-4-12-5-8(7)3-6/h1-3H,4-5H2,(H,10,11)
• InChIKey: QQYBGVFMYNTJDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dihydro-2-benzofuran-5-carboxylic acid
• IUPAC Traditional name: 1,3-dihydro-2-benzofuran-5-carboxylic acid
• Synonyms: 1,3-dihydro-2-benzofuran-5-carboxylic acid

Database IDs

• MDL Number: MFCD15209569
• PubChem SID: 164321916
• PubChem CID: 15788343

CALCULATED PROPERTIES

• Acid pKa: 4.00682
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2451021
• LogD (pH = 7.4): -1.8973122
• Log P: 1.2578328
• Molar Refractivity: 43.4359 cm^3
• Polarizability: 16.313261 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 1.369

Product Information

• Purity: 95%