ethyl 5-ethoxy-2-hydroxybenzoate

• ChemBase ID: 151948
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: CCOc1ccc(c(c1)C(=O)OCC)O
• Canonical SMILES: CCOc1ccc(c(c1)C(=O)OCC)O
• InChI: InChI=1S/C11H14O4/c1-3-14-8-5-6-10(12)9(7-8)11(13)15-4-2/h5-7,12H,3-4H2,1-2H3
• InChIKey: BSRPONIXRNBZGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-ethoxy-2-hydroxybenzoate
• IUPAC Traditional name: ethyl 5-ethoxy-2-hydroxybenzoate
• Synonyms: 5-Ethoxy-salicylic acid ethyl ester; Ethyl-5-ethoxy-2-hydroxybenzoate; 5-乙氧基-水杨酸乙酯; 5-乙氧基-2-羟基苯甲酸乙酯

Database IDs

• CAS Number: 14160-70-4
• MDL Number: MFCD00017277
• PubChem SID: 162246094; 24880192
• PubChem CID: 4419976

CALCULATED PROPERTIES

• Acid pKa: 10.125468
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.879092
• LogD (pH = 7.4): 2.8782916
• Log P: 2.879102
• Molar Refractivity: 56.0246 cm^3
• Polarizability: 21.57821 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-67 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: C2H5OC6H3(OH)CO2C2H5

DETAILS

Sigma Aldrich - 564648

Packaging
5 g in glass bottle