ethyl 2-hydroxy-2-phenylacetate

• ChemBase ID: 104280
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: CCOC(=O)C(O)c1ccccc1
• Canonical SMILES: CCOC(=O)C(c1ccccc1)O
• InChI: InChI=1S/C10H12O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3
• InChIKey: SAXHIDRUJXPDOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-hydroxy-2-phenylacetate
• IUPAC Traditional name: ethyl mandelate
• Synonyms: Ethyl alpha-hydroxyphenylacetate; Mandelic acid ethyl ester; (±)-Ethyl mandelate; Ethyl DL-mandelate; DL-MANDELIC ACID ETHYL ESTER; Ethyl mandelate; (+/-)-扁桃酸乙酯; 扁桃酸乙酯

Database IDs

• CAS Number: 774-40-3; 4358-88-7
• EC Number: 212-263-0
• MDL Number: MFCD00004494
• PubChem SID: 162091559
• PubChem CID: 13050

CALCULATED PROPERTIES

• Acid pKa: 11.992392
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3985375
• LogD (pH = 7.4): 1.3985265
• Log P: 1.3985376
• Molar Refractivity: 48.2215 cm^3
• Polarizability: 19.076818 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 253-255 °C(lit.); 253-255°C
• Flash Point: >110°C(230°F); 113 °C; 235 °F
• Density: 1.115; 1.115 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.512(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: OO7397000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36
• Safety Statements: 26
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H319
• GHS Precautionary statements: P280-P264-P305+P351+P338-P337+P313

Product Information

• Purity: 97%
• Linear Formula: C6H5CH(OH)CO2C2H5

DETAILS

MP Biomedicals - 02155324

May be liquid at room temperature.