4-[4-(trifluoromethyl)phenoxy]benzoic acid

• ChemBase ID: 118552
• Molecular Formular: C14H9F3O3
• Molecular Mass: 282.2146696
• Monoisotopic Mass: 282.05037881
• SMILES: C(c1ccc(Oc2ccc(C(=O)O)cc2)cc1)(F)(F)F
• Canonical SMILES: OC(=O)c1ccc(cc1)Oc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H9F3O3/c15-14(16,17)10-3-7-12(8-4-10)20-11-5-1-9(2-6-11)13(18)19/h1-8H,(H,18,19)
• InChIKey: REDYCJOUKXVWEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(trifluoromethyl)phenoxy]benzoic acid
• IUPAC Traditional name: 4-[4-(trifluoromethyl)phenoxy]benzoic acid
• Synonyms: 4-[4-(trifluoromethyl)phenoxy]benzoic acid

Database IDs

• CAS Number: 78161-82-7
• MDL Number: MFCD03840158
• PubChem SID: 162098600
• PubChem CID: 3673481

CALCULATED PROPERTIES

• Acid pKa: 4.2988167
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7833133
• LogD (pH = 7.4): 1.0451094
• Log P: 4.0089645
• Molar Refractivity: 65.5287 cm^3
• Polarizability: 24.149448 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.12776

Product Information

• Purity: 95+%