4-(4-chlorophenyl)-3-methylbutanoic acid

• ChemBase ID: 246614
• Molecular Formular: C11H13ClO2
• Molecular Mass: 212.67272
• Monoisotopic Mass: 212.06040734
• SMILES: C(=O)(CC(Cc1ccc(Cl)cc1)C)O
• Canonical SMILES: CC(Cc1ccc(cc1)Cl)CC(=O)O
• InChI: InChI=1S/C11H13ClO2/c1-8(7-11(13)14)6-9-2-4-10(12)5-3-9/h2-5,8H,6-7H2,1H3,(H,13,14)
• InChIKey: DYBYNFXXAQJRBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-3-methylbutanoic acid
• IUPAC Traditional name: 4-(4-chlorophenyl)-3-methylbutanoic acid
• Synonyms: 4-(4-chlorophenyl)-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD01029367
• PubChem SID: 164302524
• PubChem CID: 20497039

CALCULATED PROPERTIES

• Acid pKa: 4.292733
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.159847
• LogD (pH = 7.4): 0.42292273
• Log P: 3.3911953
• Molar Refractivity: 55.921 cm^3
• Polarizability: 21.919664 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.394

Product Information

• Purity: 95%