2-(2-fluorophenyl)-2-methylpropanoic acid

• ChemBase ID: 31665
• Molecular Formular: C10H11FO2
• Molecular Mass: 182.1915432
• Monoisotopic Mass: 182.07430781
• SMILES: C(c1c(F)cccc1)(C(=O)O)(C)C
• Canonical SMILES: OC(=O)C(c1ccccc1F)(C)C
• InChI: InChI=1S/C10H11FO2/c1-10(2,9(12)13)7-5-3-4-6-8(7)11/h3-6H,1-2H3,(H,12,13)
• InChIKey: DCCIKELFJWXVFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenyl)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(2-fluorophenyl)-2-methylpropanoic acid
• Synonyms: 2-(2-Fluoro-phenyl)-2-methyl-propionic acid; 2-(2-fluorophenyl)-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD11036900
• PubChem SID: 160994972
• PubChem CID: 25916725

CALCULATED PROPERTIES

• Acid pKa: 3.9902956
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3338957
• LogD (pH = 7.4): -0.3119131
• Log P: 2.8526967
• Molar Refractivity: 46.6575 cm^3
• Polarizability: 17.89745 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.265

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%