ethyl 2-(acetyloxy)benzoate

• ChemBase ID: 150721
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: CCOC(=O)c1ccccc1OC(=O)C
• Canonical SMILES: CCOC(=O)c1ccccc1OC(=O)C
• InChI: InChI=1S/C11H12O4/c1-3-14-11(13)9-6-4-5-7-10(9)15-8(2)12/h4-7H,3H2,1-2H3
• InChIKey: UYDSGXAKLVZWIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(acetyloxy)benzoate
• IUPAC Traditional name: ethyl 2-(acetyloxy)benzoate
• Synonyms: Ethyl acetylsalicylate; Ethyl 2-acetoxybenzoate; 乙酰水杨酸乙酯; 乙醯柳酸乙酯

Database IDs

• CAS Number: 529-68-0
• EC Number: 208-467-4
• MDL Number: MFCD00026824
• PubChem SID: 162244882; 24878668
• PubChem CID: 10728

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9407917
• LogD (pH = 7.4): 1.9407917
• Log P: 1.9407917
• Molar Refractivity: 53.9643 cm^3
• Polarizability: 21.046953 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 278-279 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.158 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.506(lit.)

Safety Information

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

Product Information

• Purity: 98%
• Linear Formula: C6H4(OCOCH3)CO2C2H5

DETAILS

Sigma Aldrich - 543179

Packaging
5, 25 g in glass bottle