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

• ChemBase ID: 261659
• Molecular Formular: C10H10O5
• Molecular Mass: 210.1834
• Monoisotopic Mass: 210.05282342
• SMILES: C(=O)(c1cc(OCC(=O)OC)ccc1)O
• Canonical SMILES: COC(=O)COc1cccc(c1)C(=O)O
• InChI: InChI=1S/C10H10O5/c1-14-9(11)6-15-8-4-2-3-7(5-8)10(12)13/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: HWVYHIGFOQWPMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09943982
• PubChem SID: 164317569
• PubChem CID: 13816141

CALCULATED PROPERTIES

• Acid pKa: 3.8359349
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5704617
• LogD (pH = 7.4): -2.1484756
• Log P: 1.0970348
• Molar Refractivity: 50.6311 cm^3
• Polarizability: 19.720787 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 1.642

Product Information

• Purity: 95%