2-{[3-(trifluoromethyl)phenyl]methoxy}benzoic acid

• ChemBase ID: 37340
• Molecular Formular: C15H11F3O3
• Molecular Mass: 296.2412496
• Monoisotopic Mass: 296.06602887
• SMILES: c1cc(c(cc1)OCc1cc(ccc1)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1OCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H11F3O3/c16-15(17,18)11-5-3-4-10(8-11)9-21-13-7-2-1-6-12(13)14(19)20/h1-8H,9H2,(H,19,20)
• InChIKey: NIXGYHZVZPJAAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(trifluoromethyl)phenyl]methoxy}benzoic acid
• IUPAC Traditional name: 2-{[3-(trifluoromethyl)phenyl]methoxy}benzoic acid
• Synonyms: 2-{[3-(Trifluoromethyl)benzyl]oxy}benzoic acid

Database IDs

• CAS Number: 1040038-41-2
• MDL Number: MFCD12028133
• PubChem SID: 161000647
• PubChem CID: 25220498

CALCULATED PROPERTIES

• Acid pKa: 3.7105582
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2868724
• LogD (pH = 7.4): 0.7742901
• Log P: 4.075479
• Molar Refractivity: 70.3637 cm^3
• Polarizability: 25.905178 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