3-[3-(trifluoromethyl)phenoxy]benzoic acid

• ChemBase ID: 250884
• Molecular Formular: C14H9F3O3
• Molecular Mass: 282.2146696
• Monoisotopic Mass: 282.05037881
• SMILES: C(c1cc(Oc2cc(C(=O)O)ccc2)ccc1)(F)(F)F
• Canonical SMILES: OC(=O)c1cccc(c1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H9F3O3/c15-14(16,17)10-4-2-6-12(8-10)20-11-5-1-3-9(7-11)13(18)19/h1-8H,(H,18,19)
• InChIKey: QQWGTGSIWXIDOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(trifluoromethyl)phenoxy]benzoic acid
• IUPAC Traditional name: 3-[3-(trifluoromethyl)phenoxy]benzoic acid
• Synonyms: 3-[3-(trifluoromethyl)phenoxy]benzoic acid

Database IDs

• CAS Number: 6641-59-4
• MDL Number: MFCD06203216
• PubChem SID: 164306794
• PubChem CID: 7131611

CALCULATED PROPERTIES

• Acid pKa: 3.8236365
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3295946
• LogD (pH = 7.4): 0.7575964
• Log P: 4.0089645
• Molar Refractivity: 65.5287 cm^3
• Polarizability: 24.149977 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 4.866

Product Information

• Purity: 95%