4-[(2,2,2-trifluoroethoxy)methyl]benzoic acid

• ChemBase ID: 252679
• Molecular Formular: C10H9F3O3
• Molecular Mass: 234.1718696
• Monoisotopic Mass: 234.05037881
• SMILES: C(F)(F)(F)COCc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)COCC(F)(F)F
• InChI: InChI=1S/C10H9F3O3/c11-10(12,13)6-16-5-7-1-3-8(4-2-7)9(14)15/h1-4H,5-6H2,(H,14,15)
• InChIKey: GSTMGMCOMQTWKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,2,2-trifluoroethoxy)methyl]benzoic acid
• IUPAC Traditional name: 4-[(2,2,2-trifluoroethoxy)methyl]benzoic acid
• Synonyms: 4-[(2,2,2-trifluoroethoxy)methyl]benzoic acid

Database IDs

• MDL Number: MFCD02253721
• PubChem SID: 164308589
• PubChem CID: 888940

CALCULATED PROPERTIES

• Acid pKa: 4.063072
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0126725
• LogD (pH = 7.4): -0.6600821
• Log P: 2.4617016
• Molar Refractivity: 50.3314 cm^3
• Polarizability: 18.394352 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.951

Product Information

• Purity: 95%