5,7-difluoro-3-methyl-1-benzofuran-2-carboxylic acid

• ChemBase ID: 118102
• Molecular Formular: C10H6F2O3
• Molecular Mass: 212.1496464
• Monoisotopic Mass: 212.02850049
• SMILES: c1(c(c2c(o1)c(cc(c2)F)F)C)C(=O)O
• Canonical SMILES: Fc1cc(F)c2c(c1)c(C)c(o2)C(=O)O
• InChI: InChI=1S/C10H6F2O3/c1-4-6-2-5(11)3-7(12)9(6)15-8(4)10(13)14/h2-3H,1H3,(H,13,14)
• InChIKey: VIEBTMPYGMCTMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-difluoro-3-methyl-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 5,7-difluoro-3-methyl-1-benzofuran-2-carboxylic acid
• Synonyms: 5,7-Difluoro-3-methyl-1-benzofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD09965712
• PubChem SID: 162090024
• PubChem CID: 42281946

CALCULATED PROPERTIES

• Acid pKa: 2.9576511
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.007765273
• LogD (pH = 7.4): -0.97062933
• Log P: 2.5087786
• Molar Refractivity: 47.5068 cm^3
• Polarizability: 18.306376 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 339 - 341°C
• Partition Coefficient: 2.035
• Hydrophobicity(logP): 3.029

Product Information

• Purity: 95%; 95+%