5-(4-chlorophenyl)pentanoic acid

• ChemBase ID: 235101
• Molecular Formular: C11H13ClO2
• Molecular Mass: 212.67272
• Monoisotopic Mass: 212.06040734
• SMILES: C(=O)(O)CCCCc1ccc(Cl)cc1
• Canonical SMILES: OC(=O)CCCCc1ccc(cc1)Cl
• InChI: InChI=1S/C11H13ClO2/c12-10-7-5-9(6-8-10)3-1-2-4-11(13)14/h5-8H,1-4H2,(H,13,14)
• InChIKey: UYYNOIVMWZJAJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)pentanoic acid
• IUPAC Traditional name: 5-(4-chlorophenyl)pentanoic acid
• Synonyms: 5-(4-chlorophenyl)pentanoic acid

Database IDs

• MDL Number: MFCD09890954
• PubChem SID: 164291011
• PubChem CID: 12070839

CALCULATED PROPERTIES

• Acid pKa: 4.3515477
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3722863
• LogD (pH = 7.4): 0.6238728
• Log P: 3.5487447
• Molar Refractivity: 55.9734 cm^3
• Polarizability: 21.843351 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 3.524

Product Information

• Purity: 95%