ethyl 2-phenoxyacetate

• ChemBase ID: 8780
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: O(CC(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)COc1ccccc1
• InChI: InChI=1S/C10H12O3/c1-2-12-10(11)8-13-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
• InChIKey: MGZFVSUXQXCEHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-phenoxyacetate
• IUPAC Traditional name: O-ethyl phenoxyacetic acid
• Synonyms: Ethyl phenoxyacetate; Ethyl phenoxyacetate; Phenoxyacetic acid ethyl ester; 苯氧乙酸乙酯; 苯氧基乙酸乙酯

Database IDs

• CAS Number: 2555-49-9
• EC Number: 219-867-3
• MDL Number: MFCD00026895
• Beilstein Number: 1871712
• PubChem SID: 24870020; 160972087
• PubChem CID: 17365

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7962599
• LogD (pH = 7.4): 1.7962599
• Log P: 1.7962599
• Molar Refractivity: 48.1235 cm^3
• Polarizability: 19.139236 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 136 °C/19 mmHg(lit.); 251-253°C; 251-253°C
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.1 g/mL at 25 °C(lit.); 1.100; 1.108
• Refractive Index: 1.5050; 1.5055; n20/D 1.505(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: true; 是
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Linear Formula: C6H5OCH2CO2C2H5

DETAILS

Sigma Aldrich - 462934

Packaging
25 mL in glass bottle