2-ethoxy-2-oxoethyl 2-phenylacetate

• ChemBase ID: 136764
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: CCOC(=O)COC(=O)Cc1ccccc1
• Canonical SMILES: CCOC(=O)COC(=O)Cc1ccccc1
• InChI: InChI=1S/C12H14O4/c1-2-15-12(14)9-16-11(13)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
• InChIKey: UJHKDJROFCQOBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-2-oxoethyl 2-phenylacetate
• IUPAC Traditional name: 2-ethoxy-2-oxoethyl 2-phenylacetate
• Synonyms: Ethoxycarbonylmethyl phenylacetate; Ethyl (phenylacetoxy)acetate; 乙氧基羰基苯乙酸甲酯; (苯基乙酰氧基)乙酸乙酯

Database IDs

• CAS Number: 91497-39-1
• MDL Number: MFCD00012216
• PubChem SID: 24858368; 162231033
• PubChem CID: 576346

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7375735
• LogD (pH = 7.4): 1.7375735
• Log P: 1.7375735
• Molar Refractivity: 57.737 cm^3
• Polarizability: 22.925306 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >113 °C; >235.4 °F
• Density: 1.121 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.497(lit.)

Safety Information

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

Product Information

• Purity: 99%
• Linear Formula: C6H5CH2CO2CH2CO2C2H5