2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]acetic acid

• ChemBase ID: 113309
• Molecular Formular: C6H7F3O4
• Molecular Mass: 200.1125896
• Monoisotopic Mass: 200.02964336
• SMILES: C1(C(F)(F)F)(CC(=O)O)OCCO1
• Canonical SMILES: OC(=O)CC1(OCCO1)C(F)(F)F
• InChI: InChI=1S/C6H7F3O4/c7-6(8,9)5(3-4(10)11)12-1-2-13-5/h1-3H2,(H,10,11)
• InChIKey: MPZHFZZRKBOXNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]acetic acid
• IUPAC Traditional name: [2-(trifluoromethyl)-1,3-dioxolan-2-yl]acetic acid
• Synonyms: (2-Trifluoromethyl-[1,3]dioxolan-2-yl)-acetic acid

Database IDs

• CAS Number: 70976-13-5
• MDL Number: MFCD00764727
• PubChem SID: 162097815
• PubChem CID: 582813

CALCULATED PROPERTIES

• Acid pKa: 3.5734758
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.78460884
• LogD (pH = 7.4): -2.2157862
• Log P: 1.1363263
• Molar Refractivity: 33.1663 cm^3
• Polarizability: 12.981212 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.93076

Product Information

• Purity: 95+%