benzyl (2S)-2-hydroxy-3-phenylpropanoate

• ChemBase ID: 146145
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: c1ccc(cc1)C[C@@H](C(=O)OCc1ccccc1)O
• Canonical SMILES: O=C([C@H](Cc1ccccc1)O)OCc1ccccc1
• InChI: InChI=1S/C16H16O3/c17-15(11-13-7-3-1-4-8-13)16(18)19-12-14-9-5-2-6-10-14/h1-10,15,17H,11-12H2/t15-/m0/s1
• InChIKey: XFULYMQQCZRWQB-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S)-2-hydroxy-3-phenylpropanoate
• IUPAC Traditional name: benzyl (2S)-2-hydroxy-3-phenylpropanoate
• Synonyms: Benzyl (S)-(-)-2-hydroxy-3-phenylpropionate; (S)-(-)-2-羟基-3-苯丙酸苄酯

Database IDs

• CAS Number: 7622-21-1
• MDL Number: MFCD00274344
• PubChem SID: 162240344; 24869613
• PubChem CID: 10377698

CALCULATED PROPERTIES

• Acid pKa: 12.614346
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.054864
• LogD (pH = 7.4): 3.0548613
• Log P: 3.054864
• Molar Refractivity: 72.8405 cm^3
• Polarizability: 28.668251 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 288 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.142 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.558(lit.)
• Optical Rotation: [α]24/D -55°, c = 1.8 in methylene chloride

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C6H5CH2CH(OH)CO2CH2C6H5

DETAILS

Sigma Aldrich - 459879

Packaging
1 g in glass bottle