methyl 4-[(1S)-1-hydroxyethyl]benzoate

• ChemBase ID: 264237
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(=O)(c1ccc(cc1)[C@@H](O)C)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)[C@@H](O)C
• InChI: InChI=1S/C10H12O3/c1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-7,11H,1-2H3/t7-/m0/s1
• InChIKey: KAXLTAULVFFCNL-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(1S)-1-hydroxyethyl]benzoate
• IUPAC Traditional name: methyl 4-[(1S)-1-hydroxyethyl]benzoate
• Synonyms: methyl 4-[(1S)-1-hydroxyethyl]benzoate

Database IDs

• MDL Number: MFCD08702980
• PubChem SID: 164320147
• PubChem CID: 6932348

CALCULATED PROPERTIES

• Acid pKa: 14.664106
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6259481
• LogD (pH = 7.4): 1.6259481
• Log P: 1.6259481
• Molar Refractivity: 49.318 cm^3
• Polarizability: 19.048214 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.382

Product Information

• Purity: 95%