benzyl (2S)-2-hydroxypropanoate

• ChemBase ID: 145946
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C[C@@H](C(=O)OCc1ccccc1)O
• Canonical SMILES: C[C@@H](C(=O)OCc1ccccc1)O
• InChI: InChI=1S/C10H12O3/c1-8(11)10(12)13-7-9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3/t8-/m0/s1
• InChIKey: ZYTLPUIDJRKAAM-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S)-2-hydroxypropanoate
• IUPAC Traditional name: benzyl (2S)-2-hydroxypropanoate
• Synonyms: Benzyl (S)-(-)-lactate; (S)-(-)-乳酸苄酯

Database IDs

• CAS Number: 56777-24-3
• MDL Number: MFCD00209546
• PubChem SID: 24866593; 162240146
• PubChem CID: 11052238

CALCULATED PROPERTIES

• Acid pKa: 12.997804
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3985376
• LogD (pH = 7.4): 1.3985366
• Log P: 1.3985376
• Molar Refractivity: 48.2215 cm^3
• Polarizability: 19.078575 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105-109 °C/0.1 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.12 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.511(lit.)
• Optical Rotation: [α]20/D -19°, c = 1 in acetone

Safety Information

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

Product Information

• Purity: 90%
• Grade: technical grade
• Linear Formula: CH3CH(OH)CO2CH2C6H5

DETAILS

Sigma Aldrich - 424846

Packaging
5, 25 mL in glass bottle