3-[3-fluoro-5-(trifluoromethoxy)phenyl]propanoic acid

• ChemBase ID: 294971
• Molecular Formular: C10H8F4O3
• Molecular Mass: 252.1623328
• Monoisotopic Mass: 252.040957
• SMILES: c1c(cc(cc1OC(F)(F)F)F)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1cc(cc(c1)F)OC(F)(F)F
• InChI: InChI=1S/C10H8F4O3/c11-7-3-6(1-2-9(15)16)4-8(5-7)17-10(12,13)14/h3-5H,1-2H2,(H,15,16)
• InChIKey: OXUSROHJYYUZSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-fluoro-5-(trifluoromethoxy)phenyl]propanoic acid
• IUPAC Traditional name: 3-[3-fluoro-5-(trifluoromethoxy)phenyl]propanoic acid
• Synonyms: 3-[3-Fluoro-5-(trifluoromethoxy)phenyl]propionic acid

Database IDs

• MDL Number: MFCD18783232
• PubChem SID: 180680502
• PubChem CID: 66523563

CALCULATED PROPERTIES

• Acid pKa: 3.452447
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5920348
• LogD (pH = 7.4): 0.24032661
• Log P: 3.6293764
• Molar Refractivity: 45.2533 cm^3
• Polarizability: 18.328388 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%