4-(2-chloro-4-methoxyphenyl)-4-oxobutanoic acid

• ChemBase ID: 247679
• Molecular Formular: C11H11ClO4
• Molecular Mass: 242.65564
• Monoisotopic Mass: 242.03458651
• SMILES: c1(c(cc(cc1)OC)Cl)C(=O)CCC(=O)O
• Canonical SMILES: COc1ccc(c(c1)Cl)C(=O)CCC(=O)O
• InChI: InChI=1S/C11H11ClO4/c1-16-7-2-3-8(9(12)6-7)10(13)4-5-11(14)15/h2-3,6H,4-5H2,1H3,(H,14,15)
• InChIKey: HBKJAIYXCUJBOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloro-4-methoxyphenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(2-chloro-4-methoxyphenyl)-4-oxobutanoic acid
• Synonyms: 4-(2-chloro-4-methoxyphenyl)-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD12139104
• PubChem SID: 164303589
• PubChem CID: 43561751

CALCULATED PROPERTIES

• Acid pKa: 3.3950472
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2901799
• LogD (pH = 7.4): -1.6020328
• Log P: 1.8021295
• Molar Refractivity: 58.6221 cm^3
• Polarizability: 22.762768 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 1.969

Product Information

• Purity: 95%