2-(2-ethoxy-2-oxoethoxy)benzoic acid

• ChemBase ID: 262239
• Molecular Formular: C11H12O5
• Molecular Mass: 224.20998
• Monoisotopic Mass: 224.06847348
• SMILES: c1(C(=O)O)c(OCC(=O)OCC)cccc1
• Canonical SMILES: CCOC(=O)COc1ccccc1C(=O)O
• InChI: InChI=1S/C11H12O5/c1-2-15-10(12)7-16-9-6-4-3-5-8(9)11(13)14/h3-6H,2,7H2,1H3,(H,13,14)
• InChIKey: XZDPPXQRJVSKTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethoxy-2-oxoethoxy)benzoic acid
• IUPAC Traditional name: 2-(2-ethoxy-2-oxoethoxy)benzoic acid
• Synonyms: 2-(2-ethoxy-2-oxoethoxy)benzoic acid

Database IDs

• MDL Number: MFCD05996019
• PubChem SID: 164318149
• PubChem CID: 1302464

CALCULATED PROPERTIES

• Acid pKa: 3.7004733
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.34450695
• LogD (pH = 7.4): -1.85144
• Log P: 1.4538428
• Molar Refractivity: 55.3797 cm^3
• Polarizability: 21.54565 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 1.741

Product Information

• Purity: 95%