2-(4-chlorophenyl)butanoic acid

• ChemBase ID: 240373
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: C(=O)(C(c1ccc(cc1)Cl)CC)O
• Canonical SMILES: CCC(c1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C10H11ClO2/c1-2-9(10(12)13)7-3-5-8(11)6-4-7/h3-6,9H,2H2,1H3,(H,12,13)
• InChIKey: CVZHTBMFVPENFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)butanoic acid
• IUPAC Traditional name: 2-(4-chlorophenyl)butanoic acid
• Synonyms: 2-(4-chlorophenyl)butanoic acid

Database IDs

• MDL Number: MFCD01737196
• PubChem SID: 164296283
• PubChem CID: 34658

CALCULATED PROPERTIES

• Acid pKa: 4.0305877
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7224556
• LogD (pH = 7.4): 0.06133017
• Log P: 3.2025938
• Molar Refractivity: 51.3459 cm^3
• Polarizability: 20.083355 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.965

Product Information

• Purity: 95%