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

• ChemBase ID: 266188
• Molecular Formular: C10H10Cl2O2
• Molecular Mass: 233.0912
• Monoisotopic Mass: 232.00578492
• SMILES: C(c1cc(c(cc1)Cl)Cl)(C(=O)O)(C)C
• Canonical SMILES: OC(=O)C(c1ccc(c(c1)Cl)Cl)(C)C
• InChI: InChI=1S/C10H10Cl2O2/c1-10(2,9(13)14)6-3-4-7(11)8(12)5-6/h3-5H,1-2H3,(H,13,14)
• InChIKey: HABYUGCUALNAMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11036926
• PubChem SID: 164322098
• PubChem CID: 15582645

CALCULATED PROPERTIES

• Acid pKa: 3.5751445
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9987576
• LogD (pH = 7.4): 0.5665316
• Log P: 3.9180841
• Molar Refractivity: 56.0507 cm^3
• Polarizability: 22.03657 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 3.428

Product Information

• Purity: 95%