4-(2-fluorophenoxy)butanoic acid

• ChemBase ID: 31492
• Molecular Formular: C10H11FO3
• Molecular Mass: 198.1909432
• Monoisotopic Mass: 198.06922243
• SMILES: C(=O)(O)CCCOc1c(F)cccc1
• Canonical SMILES: OC(=O)CCCOc1ccccc1F
• InChI: InChI=1S/C10H11FO3/c11-8-4-1-2-5-9(8)14-7-3-6-10(12)13/h1-2,4-5H,3,6-7H2,(H,12,13)
• InChIKey: IDSIMWLXSYHZKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-fluorophenoxy)butanoic acid
• IUPAC Traditional name: 4-(2-fluorophenoxy)butanoic acid
• Synonyms: 4-(2-Fluoro-phenoxy)-butyric acid; 4-(2-fluorophenoxy)butanoic acid

Database IDs

• MDL Number: MFCD07403501
• PubChem SID: 160994799
• PubChem CID: 6501000

CALCULATED PROPERTIES

• Acid pKa: 3.8991272
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3553973
• LogD (pH = 7.4): -1.2521081
• Log P: 1.9619337
• Molar Refractivity: 48.2766 cm^3
• Polarizability: 18.630627 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 2.121

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%