ethyl 2-(2-ethoxy-2-oxoethoxy)benzoate

• ChemBase ID: 302343
• Molecular Formular: C13H16O5
• Molecular Mass: 252.26314
• Monoisotopic Mass: 252.09977361
• SMILES: CCOC(=O)COc1ccccc1C(=O)OCC
• Canonical SMILES: CCOC(=O)COc1ccccc1C(=O)OCC
• InChI: InChI=1S/C13H16O5/c1-3-16-12(14)9-18-11-8-6-5-7-10(11)13(15)17-4-2/h5-8H,3-4,9H2,1-2H3
• InChIKey: NIUVYKIVCCMXLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-ethoxy-2-oxoethoxy)benzoate
• IUPAC Traditional name: ethyl 2-(2-ethoxy-2-oxoethoxy)benzoate
• Synonyms: Ethyl O-carboethoxymethylsalicylate; Ethyl 2-(ethoxycarbonylmethoxy)benzoate; 2-(乙氧基羰基甲氧基)苯甲酸乙酯

Database IDs

• CAS Number: 56424-77-2
• MDL Number: MFCD00151820
• Beilstein Number: 2659411

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1565447
• LogD (pH = 7.4): 2.1565447
• Log P: 2.1565447
• Molar Refractivity: 64.8974 cm^3
• Polarizability: 25.443066 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 180°C/4mm
• Refractive Index: 1.5140

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%