3-hydroxy-5-(2,2,2-trifluoroethoxy)benzoic acid

• ChemBase ID: 264572
• Molecular Formular: C9H7F3O4
• Molecular Mass: 236.1446896
• Monoisotopic Mass: 236.02964336
• SMILES: C(COc1cc(C(=O)O)cc(c1)O)(F)(F)F
• Canonical SMILES: Oc1cc(OCC(F)(F)F)cc(c1)C(=O)O
• InChI: InChI=1S/C9H7F3O4/c10-9(11,12)4-16-7-2-5(8(14)15)1-6(13)3-7/h1-3,13H,4H2,(H,14,15)
• InChIKey: CNCAOTMTYQULPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-5-(2,2,2-trifluoroethoxy)benzoic acid
• IUPAC Traditional name: 3-hydroxy-5-(2,2,2-trifluoroethoxy)benzoic acid
• Synonyms: 3-hydroxy-5-(2,2,2-trifluoroethoxy)benzoic acid

Database IDs

• MDL Number: MFCD14705602
• PubChem SID: 164320482
• PubChem CID: 47002233

CALCULATED PROPERTIES

• Acid pKa: 3.6058204
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.23490451
• LogD (pH = 7.4): -1.2197132
• Log P: 2.1246884
• Molar Refractivity: 47.2084 cm^3
• Polarizability: 17.335571 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 2.398

Product Information

• Purity: 95%