5-[2-(trifluoromethyl)phenyl]oxolane-2-carboxylic acid

• ChemBase ID: 238998
• Molecular Formular: C12H11F3O3
• Molecular Mass: 260.2091496
• Monoisotopic Mass: 260.06602887
• SMILES: C(c1c(C2OC(C(=O)O)CC2)cccc1)(F)(F)F
• Canonical SMILES: OC(=O)C1CCC(O1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C12H11F3O3/c13-12(14,15)8-4-2-1-3-7(8)9-5-6-10(18-9)11(16)17/h1-4,9-10H,5-6H2,(H,16,17)
• InChIKey: KNYUVAOBLKKMRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(trifluoromethyl)phenyl]oxolane-2-carboxylic acid
• IUPAC Traditional name: 5-[2-(trifluoromethyl)phenyl]oxolane-2-carboxylic acid
• Synonyms: 5-[2-(trifluoromethyl)phenyl]oxolane-2-carboxylic acid

Database IDs

• MDL Number: MFCD22392030
• PubChem SID: 164294908
• PubChem CID: 71756298

CALCULATED PROPERTIES

• Acid pKa: 3.6110682
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9976956
• LogD (pH = 7.4): -0.45676988
• Log P: 2.8823752
• Molar Refractivity: 56.6399 cm^3
• Polarizability: 21.302143 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.493

Product Information

• Purity: 95%