ethyl 4-ethoxybenzoate

• ChemBase ID: 288386
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: O=C(OCC)c1ccc(OCC)cc1
• Canonical SMILES: CCOc1ccc(cc1)C(=O)OCC
• InChI: InChI=1S/C11H14O3/c1-3-13-10-7-5-9(6-8-10)11(12)14-4-2/h5-8H,3-4H2,1-2H3
• InChIKey: HRAQMGWTPNOILP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-ethoxybenzoate
• IUPAC Traditional name: ethyl 4-ethoxybenzoate
• Synonyms: Ethyl 4-ethoxybenzoate; 4-Ethoxybenzoic acid ethyl ester; Ethyl 4-ethoxybenzoate; 4-乙氧基苯甲酸乙酯

Database IDs

• CAS Number: 23676-09-7
• EC Number: 245-818-0
• MDL Number: MFCD00009116
• Beilstein Number: 2692236
• PubChem SID: 180673917
• PubChem CID: 90232

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5326674
• LogD (pH = 7.4): 2.5326674
• Log P: 2.5326674
• Molar Refractivity: 54.0437 cm^3
• Polarizability: 20.947912 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 9°C
• Boiling Point: 145-150°C/13mm
• Flash Point: 137°C(278°F)
• Density: 1.071
• Refractive Index: 1.5180

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 23-36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A

Product Information

• Purity: 95+%; 98%