benzyl 2-hydroxyacetate

• ChemBase ID: 145402
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: c1ccc(cc1)COC(=O)CO
• Canonical SMILES: OCC(=O)OCc1ccccc1
• InChI: InChI=1S/C9H10O3/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5,10H,6-7H2
• InChIKey: VPYJBEIOKFRWQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-hydroxyacetate
• IUPAC Traditional name: benzyl 2-hydroxyacetate
• Synonyms: Benzyl glycolate; 乙醇酸苯甲酯

Database IDs

• CAS Number: 30379-58-9
• MDL Number: MFCD00191776
• PubChem SID: 24865715; 162239608
• PubChem CID: 561337

CALCULATED PROPERTIES

• Acid pKa: 13.126605
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8297734
• LogD (pH = 7.4): 0.8297726
• Log P: 0.8297734
• Molar Refractivity: 43.7276 cm^3
• Polarizability: 17.242043 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 136 °C/14 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.171 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.527(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: HOCH2CO2CH2C6H5

DETAILS

Sigma Aldrich - 410926

Packaging
5, 25 mL in glass bottle