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

• ChemBase ID: 41888
• Molecular Formular: C13H8ClFO3
• Molecular Mass: 266.6522232
• Monoisotopic Mass: 266.01460002
• SMILES: C(=O)(c1ccc(Oc2cc(c(cc2)Cl)F)cc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)Oc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C13H8ClFO3/c14-11-6-5-10(7-12(11)15)18-9-3-1-8(2-4-9)13(16)17/h1-7H,(H,16,17)
• InChIKey: FYMLDFYAKARAJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chloro-3-fluorophenoxy)benzoic acid
• IUPAC Traditional name: 4-(4-chloro-3-fluorophenoxy)benzoic acid
• Synonyms: 4-(4-Chloro-3-fluorophenoxy)benzenecarboxylic acid

Database IDs

• MDL Number: MFCD01871572
• PubChem SID: 162046651
• PubChem CID: 1481191

CALCULATED PROPERTIES

• Acid pKa: 4.2983823
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.651805
• LogD (pH = 7.4): 0.91369164
• Log P: 3.8778625
• Molar Refractivity: 64.5762 cm^3
• Polarizability: 24.625364 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186 °C; 184-186°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%