3-(4-fluorophenoxy)propanoic acid

• ChemBase ID: 9653
• Molecular Formular: C9H9FO3
• Molecular Mass: 184.1643632
• Monoisotopic Mass: 184.05357237
• SMILES: C(CC(=O)O)Oc1ccc(cc1)F
• Canonical SMILES: OC(=O)CCOc1ccc(cc1)F
• InChI: InChI=1S/C9H9FO3/c10-7-1-3-8(4-2-7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12)
• InChIKey: QCEDXODAYRWQRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenoxy)propanoic acid
• IUPAC Traditional name: 3-(4-fluorophenoxy)propanoic acid
• Synonyms: 3-(4-Fluorophenoxy)propionic acid; 3-(4-Fluorophenoxy)propionic acid; 3-(4-fluorophenoxy)propanoic acid; 3-(4-Fluorophenoxy)propanoic acid 97%; 3-(4-氟苯氧基)丙酸

Database IDs

• CAS Number: 1579-78-8
• EC Number: 216-424-6
• MDL Number: MFCD00052838
• PubChem SID: 160972960; 24878863
• PubChem CID: 74099

CALCULATED PROPERTIES

• Acid pKa: 3.689186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13598107
• LogD (pH = 7.4): -1.6365252
• Log P: 1.6732725
• Molar Refractivity: 43.5216 cm^3
• Polarizability: 16.811487 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-85 °C(lit.); 84-86°C; 85 - 86°C
• Hydrophobicity(logP): 1.893

Safety Information

• Storage Warning: Corrosive; IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97+%; 98%
• Linear Formula: FC6H4O(CH2)2CO2H

DETAILS

Sigma Aldrich - 545910

Packaging
25 g in glass bottle