2-(4-fluorophenyl)-2-methylpropanoic acid

• ChemBase ID: 50500
• Molecular Formular: C10H11FO2
• Molecular Mass: 182.1915432
• Monoisotopic Mass: 182.07430781
• SMILES: C(C(=O)O)(c1ccc(cc1)F)(C)C
• Canonical SMILES: OC(=O)C(c1ccc(cc1)F)(C)C
• InChI: InChI=1S/C10H11FO2/c1-10(2,9(12)13)7-3-5-8(11)6-4-7/h3-6H,1-2H3,(H,12,13)
• InChIKey: IOSAIRIBZLAABD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(4-fluorophenyl)-2-methylpropanoic acid
• Synonyms: 2-(4-Fluorophenyl)-2-methylpropanoic acid

Database IDs

• CAS Number: 93748-19-7
• MDL Number: MFCD11036916
• PubChem SID: 162055263
• PubChem CID: 20163803

CALCULATED PROPERTIES

• Acid pKa: 3.9911392
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3347058
• LogD (pH = 7.4): -0.31143367
• Log P: 2.8526967
• Molar Refractivity: 46.6575 cm^3
• Polarizability: 17.897596 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 2.265

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%