ethyl 2-hydroxy-3-phenylpropanoate

• ChemBase ID: 277527
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(=O)(C(Cc1ccccc1)O)OCC
• Canonical SMILES: CCOC(=O)C(Cc1ccccc1)O
• InChI: InChI=1S/C11H14O3/c1-2-14-11(13)10(12)8-9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3
• InChIKey: HBOGUIFRIAXYNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-hydroxy-3-phenylpropanoate
• IUPAC Traditional name: ethyl 2-hydroxy-3-phenylpropanoate
• Synonyms: ethyl 2-hydroxy-3-phenylpropanoate

Database IDs

• MDL Number: MFCD00128177
• PubChem SID: 164333437
• PubChem CID: 6429708

CALCULATED PROPERTIES

• Acid pKa: 12.616053
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6871989
• LogD (pH = 7.4): 1.6871963
• Log P: 1.6871989
• Molar Refractivity: 52.9765 cm^3
• Polarizability: 20.920279 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.749

Product Information

• Purity: 95%