1-(5-ethoxy-2-hydroxyphenyl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 232690
• Molecular Formular: C10H9F3O3
• Molecular Mass: 234.1718696
• Monoisotopic Mass: 234.05037881
• SMILES: c1(C(=O)C(F)(F)F)c(ccc(c1)OCC)O
• Canonical SMILES: CCOc1ccc(c(c1)C(=O)C(F)(F)F)O
• InChI: InChI=1S/C10H9F3O3/c1-2-16-6-3-4-8(14)7(5-6)9(15)10(11,12)13/h3-5,14H,2H2,1H3
• InChIKey: CMRFWWLTDQBDHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-ethoxy-2-hydroxyphenyl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(5-ethoxy-2-hydroxyphenyl)-2,2,2-trifluoroethanone
• Synonyms: 1-(5-ethoxy-2-hydroxyphenyl)-2,2,2-trifluoroethanone

Database IDs

• MDL Number: MFCD04624262
• PubChem SID: 164288600
• PubChem CID: 2400478

CALCULATED PROPERTIES

• Acid pKa: 10.11021
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2087827
• LogD (pH = 7.4): 3.207954
• Log P: 3.2087934
• Molar Refractivity: 50.6637 cm^3
• Polarizability: 18.53276 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.075

Product Information

• Purity: 95%