2-(3-chlorophenyl)-2-methylpropanoic acid

• ChemBase ID: 50501
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: C(C(=O)O)(c1cc(Cl)ccc1)(C)C
• Canonical SMILES: Clc1cccc(c1)C(C(=O)O)(C)C
• InChI: InChI=1S/C10H11ClO2/c1-10(2,9(12)13)7-4-3-5-8(11)6-7/h3-6H,1-2H3,(H,12,13)
• InChIKey: SFXNGYPSARMRKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(3-chlorophenyl)-2-methylpropanoic acid
• Synonyms: 2-(3-Chlorophenyl)-2-methylpropanoic acid; 2-(3-Chlorophenyl)-2-methylpropionic acid

Database IDs

• CAS Number: 64798-35-2
• MDL Number: MFCD11036925
• PubChem SID: 162055264
• PubChem CID: 15582644

CALCULATED PROPERTIES

• Acid pKa: 3.9840927
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7892795
• LogD (pH = 7.4): 0.1459165
• Log P: 3.3140395
• Molar Refractivity: 51.2459 cm^3
• Polarizability: 20.083553 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 2.835

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%