3-[4-(trifluoromethoxy)phenyl]propanoic acid

• ChemBase ID: 100783
• Molecular Formular: C10H9F3O3
• Molecular Mass: 234.1718696
• Monoisotopic Mass: 234.05037881
• SMILES: O=C(CCc1ccc(cc1)OC(F)(F)F)O
• Canonical SMILES: OC(=O)CCc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C10H9F3O3/c11-10(12,13)16-8-4-1-7(2-5-8)3-6-9(14)15/h1-2,4-5H,3,6H2,(H,14,15)
• InChIKey: RRPISZJLUXOOCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(trifluoromethoxy)phenyl]propanoic acid
• IUPAC Traditional name: 3-[4-(trifluoromethoxy)phenyl]propanoic acid
• Synonyms: 4-(Trifluoromethoxy)hydrocinnamic acid; 3-[4-(Trifluoromethoxy)phenyl]propanoic acid

Database IDs

• CAS Number: 886499-74-7
• MDL Number: MFCD01076409
• PubChem SID: 162086647
• PubChem CID: 10513835

CALCULATED PROPERTIES

• Acid pKa: 3.859132
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8415658
• LogD (pH = 7.4): 0.252449
• Log P: 3.4866743
• Molar Refractivity: 45.0369 cm^3
• Polarizability: 18.41093 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.931

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%