2-(2-chlorophenyl)-2-methylpropanoic acid

• ChemBase ID: 90654
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: Clc1ccccc1C(C(=O)O)(C)C
• Canonical SMILES: OC(=O)C(c1ccccc1Cl)(C)C
• InChI: InChI=1S/C10H11ClO2/c1-10(2,9(12)13)7-5-3-4-6-8(7)11/h3-6H,1-2H3,(H,12,13)
• InChIKey: SPKRPQSYTKMVHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(2-chlorophenyl)-2-methylpropanoic acid
• Synonyms: 2-(2-Chlorophenyl)-2-methylpropionic acid; 2-(2-Chlorophenyl)-2-methylpropanoic acid

Database IDs

• CAS Number: 69849-06-5
• MDL Number: MFCD11036920
• PubChem SID: 162077431
• PubChem CID: 50986327

CALCULATED PROPERTIES

• Acid pKa: 3.982926
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7881583
• LogD (pH = 7.4): 0.1452581
• Log P: 3.3140395
• Molar Refractivity: 51.2459 cm^3
• Polarizability: 20.087452 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 2.835

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%