4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-carboxylic acid

• ChemBase ID: 249344
• Molecular Formular: C10H4F4O3
• Molecular Mass: 248.1305728
• Monoisotopic Mass: 248.00965687
• SMILES: c12c(c(oc1c(c(c(c2F)F)F)F)C)C(=O)O
• Canonical SMILES: Fc1c(F)c(F)c2c(c1F)c(C(=O)O)c(o2)C
• InChI: InChI=1S/C10H4F4O3/c1-2-3(10(15)16)4-5(11)6(12)7(13)8(14)9(4)17-2/h1H3,(H,15,16)
• InChIKey: PCQIMPCKDMEBLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-carboxylic acid
• IUPAC Traditional name: 4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-carboxylic acid
• Synonyms: 4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-carboxylic acid

Database IDs

• CAS Number: 3265-72-3
• MDL Number: MFCD00113543
• PubChem SID: 164305254
• PubChem CID: 4962297

CALCULATED PROPERTIES

• Acid pKa: 4.0830994
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.13044
• LogD (pH = 7.4): -0.54916465
• Log P: 2.560321
• Molar Refractivity: 48.1706 cm^3
• Polarizability: 18.05968 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 3.117

Product Information

• Purity: 95%