4-(3-fluorophenoxy)butanoic acid

• ChemBase ID: 18271
• Molecular Formular: C10H11FO3
• Molecular Mass: 198.1909432
• Monoisotopic Mass: 198.06922243
• SMILES: C(=O)(O)CCCOc1cc(F)ccc1
• Canonical SMILES: OC(=O)CCCOc1cccc(c1)F
• InChI: InChI=1S/C10H11FO3/c11-8-3-1-4-9(7-8)14-6-2-5-10(12)13/h1,3-4,7H,2,5-6H2,(H,12,13)
• InChIKey: IWYAMFRULTXSGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-fluorophenoxy)butanoic acid
• IUPAC Traditional name: 4-(3-fluorophenoxy)butanoic acid
• Synonyms: 4-(3-Fluoro-phenoxy)-butyric acid; 4-(3-fluorophenoxy)butanoic acid

Database IDs

• MDL Number: MFCD08056140
• PubChem SID: 160981578
• PubChem CID: 6486015

CALCULATED PROPERTIES

• Acid pKa: 3.8851597
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34193143
• LogD (pH = 7.4): -1.2592613
• Log P: 1.9619337
• Molar Refractivity: 48.2766 cm^3
• Polarizability: 18.630302 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): 2.321

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%