3-(3-chloro-4-fluorophenoxy)propanoic acid

• ChemBase ID: 258041
• Molecular Formular: C9H8ClFO3
• Molecular Mass: 218.6094232
• Monoisotopic Mass: 218.01460002
• SMILES: c1(cc(ccc1F)OCCC(=O)O)Cl
• Canonical SMILES: OC(=O)CCOc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C9H8ClFO3/c10-7-5-6(1-2-8(7)11)14-4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13)
• InChIKey: WZTNYDNNJNYXMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-4-fluorophenoxy)propanoic acid
• IUPAC Traditional name: 3-(3-chloro-4-fluorophenoxy)propanoic acid
• Synonyms: 3-(3-chloro-4-fluorophenoxy)propanoic acid

Database IDs

• MDL Number: MFCD09047918
• PubChem SID: 164313951
• PubChem CID: 16775483

CALCULATED PROPERTIES

• Acid pKa: 3.3328695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12569903
• LogD (pH = 7.4): -1.1416116
• Log P: 2.2773173
• Molar Refractivity: 48.3264 cm^3
• Polarizability: 18.804865 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 2.619

Product Information

• Purity: 95%