2,2-bis(2,3-dihydro-1-benzofuran-5-yl)acetic acid

• ChemBase ID: 12318
• Molecular Formular: C18H16O4
• Molecular Mass: 296.31724
• Monoisotopic Mass: 296.10485899
• SMILES: O1CCc2c1ccc(c2)C(C(=O)O)c1ccc2c(c1)CCO2
• Canonical SMILES: OC(=O)C(c1ccc2c(c1)CCO2)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C18H16O4/c19-18(20)17(13-1-3-15-11(9-13)5-7-21-15)14-2-4-16-12(10-14)6-8-22-16/h1-4,9-10,17H,5-8H2,(H,19,20)
• InChIKey: JUTNUKDMWFXDBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-bis(2,3-dihydro-1-benzofuran-5-yl)acetic acid
• IUPAC Traditional name: bis(2,3-dihydro-1-benzofuran-5-yl)acetic acid
• Synonyms: Di-2,3-dihydro-1-benzofuran-5-ylacetic acid; Di-2,3-dihydrobenzo[b]furan-5-ylacetic acid

Database IDs

• CAS Number: 886497-39-8
• MDL Number: MFCD04037980
• PubChem SID: 160975625
• PubChem CID: 2761104

CALCULATED PROPERTIES

• Acid pKa: 3.8709836
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4185442
• LogD (pH = 7.4): -0.17612156
• Log P: 3.052219
• Molar Refractivity: 81.5807 cm^3
• Polarizability: 31.217636 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-135°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false