5-(1,3-dioxolan-2-yl)-2-fluorobenzoic acid

• ChemBase ID: 801723
• Molecular Formular: C10H9FO4
• Molecular Mass: 212.1744632
• Monoisotopic Mass: 212.04848699
• SMILES: c1(C(=O)O)c(ccc(c1)C1OCCO1)F
• Canonical SMILES: OC(=O)c1cc(ccc1F)C1OCCO1
• InChI: InChI=1S/C10H9FO4/c11-8-2-1-6(5-7(8)9(12)13)10-14-3-4-15-10/h1-2,5,10H,3-4H2,(H,12,13)
• InChIKey: CCADZEDINQIXBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,3-dioxolan-2-yl)-2-fluorobenzoic acid
• IUPAC Traditional name: 5-(1,3-dioxolan-2-yl)-2-fluorobenzoic acid
• Synonyms: 5-(1,3-DIOXOLAN-2-YL)-2-FLUOROBENZOIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.2112339
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.51004887
• LogD (pH = 7.4): -1.6867608
• Log P: 1.756685
• Molar Refractivity: 48.9098 cm^3
• Polarizability: 18.66893 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%