4-(2-methoxy-2-oxoethoxy)benzoic acid

• ChemBase ID: 262114
• Molecular Formular: C10H10O5
• Molecular Mass: 210.1834
• Monoisotopic Mass: 210.05282342
• SMILES: C(=O)(c1ccc(OCC(=O)OC)cc1)O
• Canonical SMILES: COC(=O)COc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H10O5/c1-14-9(11)6-15-8-4-2-7(3-5-8)10(12)13/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: SPBVJVFCFLINPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxy-2-oxoethoxy)benzoic acid
• IUPAC Traditional name: 4-(2-methoxy-2-oxoethoxy)benzoic acid
• Synonyms: 4-(2-methoxy-2-oxoethoxy)benzoic acid

Database IDs

• MDL Number: MFCD09947760
• PubChem SID: 164318024
• PubChem CID: 13816142

CALCULATED PROPERTIES

• Acid pKa: 4.3484497
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.08230407
• LogD (pH = 7.4): -1.8301612
• Log P: 1.0970348
• Molar Refractivity: 50.6311 cm^3
• Polarizability: 19.720291 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 1.642

Product Information

• Purity: 95%