3-(1,3-dioxolan-2-yl)-4-fluorobenzoic acid

• ChemBase ID: 288000
• Molecular Formular: C10H9FO4
• Molecular Mass: 212.1744632
• Monoisotopic Mass: 212.04848699
• SMILES: O=C(O)c1ccc(F)c(C2OCCO2)c1
• Canonical SMILES: Fc1ccc(cc1C1OCCO1)C(=O)O
• InChI: InChI=1S/C10H9FO4/c11-8-2-1-6(9(12)13)5-7(8)10-14-3-4-15-10/h1-2,5,10H,3-4H2,(H,12,13)
• InChIKey: SQWXGBLQGBIVJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-dioxolan-2-yl)-4-fluorobenzoic acid
• IUPAC Traditional name: 3-(1,3-dioxolan-2-yl)-4-fluorobenzoic acid
• Synonyms: 3-(1,3-Dioxolan-2-yl)-4-fluorobenzoic acid

Database IDs

• CAS Number: 852180-94-0
• PubChem SID: 180673531
• PubChem CID: 45480497

CALCULATED PROPERTIES

• Acid pKa: 4.137146
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37834373
• LogD (pH = 7.4): -1.3185369
• Log P: 1.756685
• Molar Refractivity: 48.9098 cm^3
• Polarizability: 18.666693 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%