5-(3-chloro-4-fluorophenyl)furan-2-carboxylic acid

• ChemBase ID: 122021
• Molecular Formular: C11H6ClFO3
• Molecular Mass: 240.6149432
• Monoisotopic Mass: 239.99894995
• SMILES: o1c(ccc1c1cc(c(cc1)F)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(o1)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C11H6ClFO3/c12-7-5-6(1-2-8(7)13)9-3-4-10(16-9)11(14)15/h1-5H,(H,14,15)
• InChIKey: MGUVQRGVUWXOGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-chloro-4-fluorophenyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(3-chloro-4-fluorophenyl)furan-2-carboxylic acid
• Synonyms: 5-(3-chloro-4-fluorophenyl)furan-2-carboxylic acid

Database IDs

• PubChem SID: 162216374
• PubChem CID: 2992775

CALCULATED PROPERTIES

• Acid pKa: 3.1393757
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.67102045
• LogD (pH = 7.4): -0.45046324
• Log P: 3.0050485
• Molar Refractivity: 55.74 cm^3
• Polarizability: 22.117508 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true