4-{[3-(trifluoromethyl)phenyl]methoxy}benzoic acid

• ChemBase ID: 37343
• Molecular Formular: C15H11F3O3
• Molecular Mass: 296.2412496
• Monoisotopic Mass: 296.06602887
• SMILES: c1cc(ccc1OCc1cccc(c1)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)OCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H11F3O3/c16-15(17,18)12-3-1-2-10(8-12)9-21-13-6-4-11(5-7-13)14(19)20/h1-8H,9H2,(H,19,20)
• InChIKey: IKOXBVAMLHIDQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(trifluoromethyl)phenyl]methoxy}benzoic acid
• IUPAC Traditional name: 4-{[3-(trifluoromethyl)phenyl]methoxy}benzoic acid
• Synonyms: 4-{[3-(Trifluoromethyl)benzyl]oxy}benzoic acid

Database IDs

• MDL Number: MFCD12028135
• PubChem SID: 161000650
• PubChem CID: 18445867

CALCULATED PROPERTIES

• Acid pKa: 4.356331
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.903465
• LogD (pH = 7.4): 1.1542029
• Log P: 4.075479
• Molar Refractivity: 70.3637 cm^3
• Polarizability: 25.902645 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false