2-(4-methoxyphenyl)-2-oxoacetic acid

• ChemBase ID: 278375
• Molecular Formular: C9H8O4
• Molecular Mass: 180.15742
• Monoisotopic Mass: 180.04225874
• SMILES: C(=O)(C(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)C(=O)O
• InChI: InChI=1S/C9H8O4/c1-13-7-4-2-6(3-5-7)8(10)9(11)12/h2-5H,1H3,(H,11,12)
• InChIKey: IDTFANFXLFNLMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-2-oxoacetic acid
• IUPAC Traditional name: (4-methoxyphenyl)(oxo)acetic acid
• Synonyms: 2-(4-methoxyphenyl)-2-oxoacetic acid

Database IDs

• MDL Number: MFCD00963514
• PubChem SID: 164334285
• PubChem CID: 584714

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.1796544
• Log P: 1.3328162
• Molar Refractivity: 44.7189 cm^3
• Polarizability: 17.151375 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 2.4722595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5767764

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.614

Product Information

• Purity: 95%