2-(5-fluoro-1-benzofuran-3-yl)acetic acid

• ChemBase ID: 114884
• Molecular Formular: C10H7FO3
• Molecular Mass: 194.1591832
• Monoisotopic Mass: 194.0379223
• SMILES: c1(c2c(oc1)ccc(c2)F)CC(=O)O
• Canonical SMILES: OC(=O)Cc1coc2c1cc(F)cc2
• InChI: InChI=1S/C10H7FO3/c11-7-1-2-9-8(4-7)6(5-14-9)3-10(12)13/h1-2,4-5H,3H2,(H,12,13)
• InChIKey: IKIKCHVZCYCPAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoro-1-benzofuran-3-yl)acetic acid
• IUPAC Traditional name: (5-fluoro-1-benzofuran-3-yl)acetic acid
• Synonyms: (5-Fluoro-1-benzofuran-3-yl)acetic acid

Database IDs

• MDL Number: MFCD08667351
• PubChem SID: 162101082
• PubChem CID: 9158981

CALCULATED PROPERTIES

• Acid pKa: 4.1800094
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.57519686
• LogD (pH = 7.4): -1.134139
• Log P: 1.9128194
• Molar Refractivity: 46.4231 cm^3
• Polarizability: 18.59608 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.207

Product Information

• Purity: 95+%