3-(2,4-dichlorophenyl)-2-methylpropanoic acid

• ChemBase ID: 271751
• Molecular Formular: C10H10Cl2O2
• Molecular Mass: 233.0912
• Monoisotopic Mass: 232.00578492
• SMILES: C(=O)(C(Cc1c(cc(cc1)Cl)Cl)C)O
• Canonical SMILES: OC(=O)C(Cc1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C10H10Cl2O2/c1-6(10(13)14)4-7-2-3-8(11)5-9(7)12/h2-3,5-6H,4H2,1H3,(H,13,14)
• InChIKey: WHLRMUPIJBFDSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dichlorophenyl)-2-methylpropanoic acid
• IUPAC Traditional name: 3-(2,4-dichlorophenyl)-2-methylpropanoic acid
• Synonyms: 3-(2,4-dichlorophenyl)-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD12794490
• PubChem SID: 164327661
• PubChem CID: 21955829

CALCULATED PROPERTIES

• Acid pKa: 3.709744
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0172455
• LogD (pH = 7.4): 0.50511694
• Log P: 3.8066385
• Molar Refractivity: 56.1507 cm^3
• Polarizability: 22.013565 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 3.638

Product Information

• Purity: 95%