5-(3,4-dichlorophenyl)pentanoic acid

• ChemBase ID: 242873
• Molecular Formular: C11H12Cl2O2
• Molecular Mass: 247.11778
• Monoisotopic Mass: 246.02143498
• SMILES: c1(c(ccc(c1)CCCCC(=O)O)Cl)Cl
• Canonical SMILES: OC(=O)CCCCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C11H12Cl2O2/c12-9-6-5-8(7-10(9)13)3-1-2-4-11(14)15/h5-7H,1-4H2,(H,14,15)
• InChIKey: RHSWIBGNIWRQNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dichlorophenyl)pentanoic acid
• IUPAC Traditional name: 5-(3,4-dichlorophenyl)pentanoic acid
• Synonyms: 5-(3,4-dichlorophenyl)pentanoic acid

Database IDs

• MDL Number: MFCD09890961
• PubChem SID: 164298783
• PubChem CID: 21822956

CALCULATED PROPERTIES

• Acid pKa: 3.9515226
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.596713
• LogD (pH = 7.4): 0.9665775
• Log P: 4.1527896
• Molar Refractivity: 60.7782 cm^3
• Polarizability: 23.790606 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.117

Product Information

• Purity: 95%