methyl 4-(2,2,2-trifluoro-1-hydroxyethyl)benzoate

• ChemBase ID: 240549
• Molecular Formular: C10H9F3O3
• Molecular Mass: 234.1718696
• Monoisotopic Mass: 234.05037881
• SMILES: C(C(c1ccc(C(=O)OC)cc1)O)(F)(F)F
• Canonical SMILES: COC(=O)c1ccc(cc1)C(C(F)(F)F)O
• InChI: InChI=1S/C10H9F3O3/c1-16-9(15)7-4-2-6(3-5-7)8(14)10(11,12)13/h2-5,8,14H,1H3
• InChIKey: PLJUNKFWSHGRNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2,2,2-trifluoro-1-hydroxyethyl)benzoate
• IUPAC Traditional name: methyl 4-(2,2,2-trifluoro-1-hydroxyethyl)benzoate
• Synonyms: methyl 4-(2,2,2-trifluoro-1-hydroxyethyl)benzoate

Database IDs

• MDL Number: MFCD16067943
• PubChem SID: 164296459
• PubChem CID: 59987958

CALCULATED PROPERTIES

• Acid pKa: 10.643416
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2242332
• LogD (pH = 7.4): 2.2239888
• Log P: 2.2242362
• Molar Refractivity: 50.0195 cm^3
• Polarizability: 18.549799 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.846

Product Information

• Purity: 95%