5-fluoro-3-methyl-1-benzofuran-2-carboxylic acid

• ChemBase ID: 17548
• Molecular Formular: C10H7FO3
• Molecular Mass: 194.1591832
• Monoisotopic Mass: 194.0379223
• SMILES: c12c(oc(c1C)C(=O)O)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(C)c(o2)C(=O)O
• InChI: InChI=1S/C10H7FO3/c1-5-7-4-6(11)2-3-8(7)14-9(5)10(12)13/h2-4H,1H3,(H,12,13)
• InChIKey: GMIDGDXRCTUPNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-3-methyl-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 5-fluoro-3-methyl-1-benzofuran-2-carboxylic acid
• Synonyms: 5-Fluoro-3-methyl-benzofuran-2-carboxylic acid; 5-Fluoro-3-methyl-1-benzofuran-2-carboxylic acid

Database IDs

• CAS Number: 81718-76-5
• MDL Number: MFCD04448734
• PubChem SID: 160980855
• PubChem CID: 2144727

CALCULATED PROPERTIES

• Acid pKa: 2.9399822
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.1508753
• LogD (pH = 7.4): -1.1152203
• Log P: 2.3660765
• Molar Refractivity: 47.2904 cm^3
• Polarizability: 18.511517 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Partition Coefficient: 1.847
• Hydrophobicity(logP): 2.86

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%