methyl 2-hydroxy-3-phenylpropanoate

• ChemBase ID: 69430
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(=O)(C(Cc1ccccc1)O)OC
• Canonical SMILES: COC(=O)C(Cc1ccccc1)O
• InChI: InChI=1S/C10H12O3/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3
• InChIKey: NMPPJJIBQQCOOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-3-phenylpropanoate
• IUPAC Traditional name: methyl 2-hydroxy-3-phenylpropanoate
• Synonyms: Methyl 2-hydroxy-3-phenylpropanoate

Database IDs

• CAS Number: 21632-25-7; 13674-16-3
• MDL Number: MFCD06654233
• PubChem SID: 162035156
• PubChem CID: 518800

CALCULATED PROPERTIES

• Acid pKa: 12.617171
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3303909
• LogD (pH = 7.4): 1.3303883
• Log P: 1.3303909
• Molar Refractivity: 48.2279 cm^3
• Polarizability: 19.08211 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%