2-(6-fluoro-1-benzofuran-3-yl)acetic acid

• ChemBase ID: 286435
• Molecular Formular: C10H7FO3
• Molecular Mass: 194.1591832
• Monoisotopic Mass: 194.0379223
• SMILES: c1(c2c(oc1)cc(cc2)F)CC(=O)O
• Canonical SMILES: OC(=O)Cc1coc2c1ccc(c2)F
• InChI: InChI=1S/C10H7FO3/c11-7-1-2-8-6(3-10(12)13)5-14-9(8)4-7/h1-2,4-5H,3H2,(H,12,13)
• InChIKey: AWFWMTZSPQQBKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-fluoro-1-benzofuran-3-yl)acetic acid
• IUPAC Traditional name: (6-fluoro-1-benzofuran-3-yl)acetic acid
• Synonyms: 2-(6-fluoro-1-benzofuran-3-yl)acetic acid

Database IDs

• MDL Number: MFCD11168737
• PubChem SID: 180671966
• PubChem CID: 28745768

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.1375207
• Log P: 1.9128194
• Molar Refractivity: 46.4231 cm^3
• Polarizability: 18.595572 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 4.1749554
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5704033

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 2.117

Product Information

• Purity: 95%