3-(2,2,2-trifluoroethoxy)benzoic acid

• ChemBase ID: 278260
• Molecular Formular: C9H7F3O3
• Molecular Mass: 220.1452896
• Monoisotopic Mass: 220.03472874
• SMILES: C(COc1cc(C(=O)O)ccc1)(F)(F)F
• Canonical SMILES: OC(=O)c1cccc(c1)OCC(F)(F)F
• InChI: InChI=1S/C9H7F3O3/c10-9(11,12)5-15-7-3-1-2-6(4-7)8(13)14/h1-4H,5H2,(H,13,14)
• InChIKey: VWFMHRHEAZGJBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2,2-trifluoroethoxy)benzoic acid
• IUPAC Traditional name: 3-(2,2,2-trifluoroethoxy)benzoic acid
• Synonyms: 3-(2,2,2-trifluoroethoxy)benzoic acid

Database IDs

• MDL Number: MFCD04967196
• PubChem SID: 164334170
• PubChem CID: 16783884

CALCULATED PROPERTIES

• Acid pKa: 3.836329
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.76113755
• LogD (pH = 7.4): -0.81706756
• Log P: 2.4282537
• Molar Refractivity: 45.2275 cm^3
• Polarizability: 16.60636 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 2.817

Product Information

• Purity: 95%