3-(2-fluorophenoxy)propanoic acid

• ChemBase ID: 19198
• Molecular Formular: C9H9FO3
• Molecular Mass: 184.1643632
• Monoisotopic Mass: 184.05357237
• SMILES: C(=O)(CCOc1c(F)cccc1)O
• Canonical SMILES: OC(=O)CCOc1ccccc1F
• InChI: InChI=1S/C9H9FO3/c10-7-3-1-2-4-8(7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12)
• InChIKey: HTFQCXHHEIUZPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenoxy)propanoic acid
• IUPAC Traditional name: 3-(2-fluorophenoxy)propanoic acid
• Synonyms: 3-(2-Fluoro-phenoxy)-propionic acid; 3-(2-Fluorophenoxy)propanoic acid

Database IDs

• CAS Number: 2967-72-8
• MDL Number: MFCD01569309
• PubChem SID: 160982505
• PubChem CID: 1545721

CALCULATED PROPERTIES

• Acid pKa: 3.7109506
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.114954546
• LogD (pH = 7.4): -1.6277559
• Log P: 1.6732725
• Molar Refractivity: 43.5216 cm^3
• Polarizability: 16.811968 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C; 84-86°C
• Hydrophobicity(logP): 1.693

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%