2-(4-chlorophenyl)-2-ethylbutanoic acid

• ChemBase ID: 268388
• Molecular Formular: C12H15ClO2
• Molecular Mass: 226.6993
• Monoisotopic Mass: 226.0760574
• SMILES: C(C(=O)O)(c1ccc(cc1)Cl)(CC)CC
• Canonical SMILES: CCC(c1ccc(cc1)Cl)(C(=O)O)CC
• InChI: InChI=1S/C12H15ClO2/c1-3-12(4-2,11(14)15)9-5-7-10(13)8-6-9/h5-8H,3-4H2,1-2H3,(H,14,15)
• InChIKey: DQXQQLGHQNYCHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12816622
• PubChem SID: 164324298
• PubChem CID: 47003305

CALCULATED PROPERTIES

• Acid pKa: 4.2141247
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8978498
• LogD (pH = 7.4): 1.1793805
• Log P: 4.2031765
• Molar Refractivity: 60.4479 cm^3
• Polarizability: 23.753605 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.893

Product Information

• Purity: 95%