2-(2-chloro-4-fluorophenoxy)propanoic acid

• ChemBase ID: 25680
• Molecular Formular: C9H8ClFO3
• Molecular Mass: 218.6094232
• Monoisotopic Mass: 218.01460002
• SMILES: O(c1c(cc(cc1)F)Cl)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C9H8ClFO3/c1-5(9(12)13)14-8-3-2-6(11)4-7(8)10/h2-5H,1H3,(H,12,13)
• InChIKey: DWFWGWPUJSFRQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-fluorophenoxy)propanoic acid
• IUPAC Traditional name: 2-(2-chloro-4-fluorophenoxy)propanoic acid
• Synonyms: 2-(2-Chloro-4-fluorophenoxy)propanoic acid

Database IDs

• CAS Number: 1892-92-8
• MDL Number: MFCD03422227
• PubChem SID: 160988987
• PubChem CID: 3852472

CALCULATED PROPERTIES

• Acid pKa: 2.9057903
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.061448514
• LogD (pH = 7.4): -0.8756939
• Log P: 2.6090686
• Molar Refractivity: 48.1209 cm^3
• Polarizability: 18.799425 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 2.474

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%