4-(2,5-dichlorophenyl)-4-oxobutanoic acid

• ChemBase ID: 286137
• Molecular Formular: C10H8Cl2O3
• Molecular Mass: 247.07472
• Monoisotopic Mass: 245.98504948
• SMILES: c1(C(=O)CCC(=O)O)c(ccc(c1)Cl)Cl
• Canonical SMILES: OC(=O)CCC(=O)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C10H8Cl2O3/c11-6-1-2-8(12)7(5-6)9(13)3-4-10(14)15/h1-2,5H,3-4H2,(H,14,15)
• InChIKey: FZLOKTSWFCRCNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dichlorophenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(2,5-dichlorophenyl)-4-oxobutanoic acid
• Synonyms: 4-(2,5-dichlorophenyl)-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD02260935
• PubChem SID: 180671668
• PubChem CID: 24727034

CALCULATED PROPERTIES

• Acid pKa: 3.4126134
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.488338
• LogD (pH = 7.4): -0.8358474
• Log P: 2.5638454
• Molar Refractivity: 56.9637 cm^3
• Polarizability: 22.151945 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 2.523

Product Information

• Purity: 95%