2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid

• ChemBase ID: 79381
• Molecular Formular: C12H12O5
• Molecular Mass: 236.22068
• Monoisotopic Mass: 236.06847348
• SMILES: O1C(c2c(cccc2)OC)C(C(=O)O)CC1=O
• Canonical SMILES: COc1ccccc1C1OC(=O)CC1C(=O)O
• InChI: InChI=1S/C12H12O5/c1-16-9-5-3-2-4-7(9)11-8(12(14)15)6-10(13)17-11/h2-5,8,11H,6H2,1H3,(H,14,15)
• InChIKey: LMMNYYZCVYAOOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid
• IUPAC Traditional name: 2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid
• Synonyms: 2-(2-Methoxyphenyl)-5-oxotetrahydrofuran-3-carboxylic acid

Database IDs

• CAS Number: 117621-06-4
• MDL Number: MFCD02677730
• PubChem SID: 162044144
• PubChem CID: 2775027

CALCULATED PROPERTIES

• Acid pKa: 3.7976031
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.54973835
• LogD (pH = 7.4): -2.1087093
• Log P: 1.1547722
• Molar Refractivity: 57.14 cm^3
• Polarizability: 22.68189 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-125°C

Safety Information

• Storage Warning: Irritant