ethyl 2-hydroxy-2-phenylpropanoate

• ChemBase ID: 816115
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(=O)(C(C)(c1ccccc1)O)OCC
• Canonical SMILES: CCOC(=O)C(c1ccccc1)(O)C
• InChI: InChI=1S/C11H14O3/c1-3-14-10(12)11(2,13)9-7-5-4-6-8-9/h4-8,13H,3H2,1-2H3
• InChIKey: ZYBCQQMOAQEIKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-hydroxy-2-phenylpropanoate
• IUPAC Traditional name: ethyl 2-hydroxy-2-phenylpropanoate
• Synonyms: 2-HYDROXY-2-PHENYL-PROPIONIC ACID ETHYL ESTER

Database IDs

• CAS Number: 2406-23-7

CALCULATED PROPERTIES

• Acid pKa: 11.894926
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8313034
• LogD (pH = 7.4): 1.8312896
• Log P: 1.8313036
• Molar Refractivity: 52.9348 cm^3
• Polarizability: 20.914528 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%