4-(4-fluorophenyl)-4-hydroxybutanoic acid

• ChemBase ID: 18218
• Molecular Formular: C10H11FO3
• Molecular Mass: 198.1909432
• Monoisotopic Mass: 198.06922243
• SMILES: C(=O)(CCC(c1ccc(cc1)F)O)O
• Canonical SMILES: OC(c1ccc(cc1)F)CCC(=O)O
• InChI: InChI=1S/C10H11FO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4,9,12H,5-6H2,(H,13,14)
• InChIKey: UOBOSSRBVANWMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-4-hydroxybutanoic acid
• IUPAC Traditional name: 4-(4-fluorophenyl)-4-hydroxybutanoic acid
• Synonyms: 4-(4-Fluoro-phenyl)-4-hydroxy-butyric acid

Database IDs

• MDL Number: MFCD08056141
• PubChem SID: 160981525
• PubChem CID: 6484775

CALCULATED PROPERTIES

• Acid pKa: 4.0063577
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.09135652
• LogD (pH = 7.4): -1.7433897
• Log P: 1.4120224
• Molar Refractivity: 48.2995 cm^3
• Polarizability: 18.571848 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false