ethyl 4-ethoxy-2-hydroxybenzoate

• ChemBase ID: 141894
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: CCOc1ccc(c(c1)O)C(=O)OCC
• Canonical SMILES: CCOc1ccc(c(c1)O)C(=O)OCC
• InChI: InChI=1S/C11H14O4/c1-3-14-8-5-6-9(10(12)7-8)11(13)15-4-2/h5-7,12H,3-4H2,1-2H3
• InChIKey: FXANKCVUGUNPBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-ethoxy-2-hydroxybenzoate
• IUPAC Traditional name: ethyl 4-ethoxy-2-hydroxybenzoate
• Synonyms: Ethyl 4-ethoxy-2-hydroxybenzoate; 4-乙氧基-2-羟基苯甲酸乙酯

Database IDs

• CAS Number: 29264-30-0
• MDL Number: MFCD05865159
• PubChem SID: 24879386; 162236127
• PubChem CID: 221764

CALCULATED PROPERTIES

• Acid pKa: 9.620689
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8790696
• LogD (pH = 7.4): 2.8765187
• Log P: 2.879102
• Molar Refractivity: 56.0246 cm^3
• Polarizability: 21.578577 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-53 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: C2H5OC6H3(OH)CO2C2H5

DETAILS

Sigma Aldrich - 554251

Packaging
1, 5 g in glass bottle