methyl 2-hydroxy-2-phenylpropanoate

• ChemBase ID: 277539
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(C(=O)OC)(c1ccccc1)(O)C
• Canonical SMILES: COC(=O)C(c1ccccc1)(O)C
• InChI: InChI=1S/C10H12O3/c1-10(12,9(11)13-2)8-6-4-3-5-7-8/h3-7,12H,1-2H3
• InChIKey: CDMFKOGXDUTORS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-2-phenylpropanoate
• IUPAC Traditional name: methyl 2-hydroxy-2-phenylpropanoate
• Synonyms: methyl 2-hydroxy-2-phenylpropanoate

Database IDs

• MDL Number: MFCD02683214
• PubChem SID: 164333449
• PubChem CID: 578110

CALCULATED PROPERTIES

• Acid pKa: 11.896045
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4744954
• LogD (pH = 7.4): 1.4744817
• Log P: 1.4744955
• Molar Refractivity: 48.1862 cm^3
• Polarizability: 19.076391 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.364

Product Information

• Purity: 95%