ethyl 3-phenoxypropanoate

• ChemBase ID: 138946
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: CCOC(=O)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)CCOc1ccccc1
• InChI: InChI=1S/C11H14O3/c1-2-13-11(12)8-9-14-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
• InChIKey: TXKJOPXGYSFUNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-phenoxypropanoate
• IUPAC Traditional name: ethyl 3-phenoxypropanoate
• Synonyms: Ethyl 3-phenoxypropionate; 3-Phenoxypropionic acid ethyl ester; 3-苯氧基丙酸乙酯

Database IDs

• CAS Number: 22409-91-2
• MDL Number: MFCD00026919
• Beilstein Number: 2331072
• PubChem SID: 24869342; 162233197
• PubChem CID: 347973

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0332725
• LogD (pH = 7.4): 2.0332725
• Log P: 2.0332725
• Molar Refractivity: 52.8229 cm^3
• Polarizability: 20.978218 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 22-24 °C(lit.); 22-24°C
• Boiling Point: 141-143 °C/11 mmHg(lit.); 141-143°C/11mm
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.082 g/mL at 25 °C(lit.); 1.084
• Refractive Index: 1.5005; n20/D 1.5(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: C6H5OCH2CH2CO2C2H5