3-(2-ethoxy-2-oxoethoxy)benzoic acid

• ChemBase ID: 262238
• Molecular Formular: C11H12O5
• Molecular Mass: 224.20998
• Monoisotopic Mass: 224.06847348
• SMILES: C(=O)(c1cc(OCC(=O)OCC)ccc1)O
• Canonical SMILES: CCOC(=O)COc1cccc(c1)C(=O)O
• InChI: InChI=1S/C11H12O5/c1-2-15-10(12)7-16-9-5-3-4-8(6-9)11(13)14/h3-6H,2,7H2,1H3,(H,13,14)
• InChIKey: MMOFOGZKRRPULJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethoxy-2-oxoethoxy)benzoic acid
• IUPAC Traditional name: 3-(2-ethoxy-2-oxoethoxy)benzoic acid
• Synonyms: 3-(2-ethoxy-2-oxoethoxy)benzoic acid

Database IDs

• MDL Number: MFCD09945858
• PubChem SID: 164318148
• PubChem CID: 18543470

CALCULATED PROPERTIES

• Acid pKa: 3.8359349
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.21365377
• LogD (pH = 7.4): -1.7916677
• Log P: 1.4538428
• Molar Refractivity: 55.3797 cm^3
• Polarizability: 21.543526 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.171

Product Information

• Purity: 95%