2,2,2-trifluoroethyl 2-hydroxy-5-(2,2,2-trifluoroethoxy)benzoate

• ChemBase ID: 179074
• Molecular Formular: C11H8F6O4
• Molecular Mass: 318.1692392
• Monoisotopic Mass: 318.03267806
• SMILES: c1(ccc(c(c1)C(=O)OCC(F)(F)F)O)OCC(F)(F)F
• Canonical SMILES: O=C(c1cc(ccc1O)OCC(F)(F)F)OCC(F)(F)F
• InChI: InChI=1S/C11H8F6O4/c12-10(13,14)4-20-6-1-2-8(18)7(3-6)9(19)21-5-11(15,16)17/h1-3,18H,4-5H2
• InChIKey: NOMAMPLRWRQRDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl 2-hydroxy-5-(2,2,2-trifluoroethoxy)benzoate
• IUPAC Traditional name: 2,2,2-trifluoroethyl 2-hydroxy-5-(2,2,2-trifluoroethoxy)benzoate
• Synonyms: 2-Hydroxy-5-(2,2,2-trifluoroethoxy)benzoic Acid 2,2,2-Trifluoroethyl Ester; 2,2,2-Trifluoroethyl 2-Hydroxy-5-(2,2,2-trifluoroethoxy)benzoate

Database IDs

• CAS Number: 106854-80-2
• PubChem SID: 164234984
• PubChem CID: 53411768

CALCULATED PROPERTIES

• Acid pKa: 10.086388
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0756674
• LogD (pH = 7.4): 4.074792
• Log P: 4.075679
• Molar Refractivity: 57.4276 cm^3
• Polarizability: 21.023571 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane,
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - T790240

Impurity produced during the synthesis of antiarrhythmic N-(Piperidylalkyl)trifluoroethoxybenzamides