4-(4-chlorophenoxy)-3-fluorobenzoic acid

• ChemBase ID: 284246
• Molecular Formular: C13H8ClFO3
• Molecular Mass: 266.6522232
• Monoisotopic Mass: 266.01460002
• SMILES: C(=O)(c1cc(c(Oc2ccc(Cl)cc2)cc1)F)O
• Canonical SMILES: Clc1ccc(cc1)Oc1ccc(cc1F)C(=O)O
• InChI: InChI=1S/C13H8ClFO3/c14-9-2-4-10(5-3-9)18-12-6-1-8(13(16)17)7-11(12)15/h1-7H,(H,16,17)
• InChIKey: UQJALKVLLYUWIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenoxy)-3-fluorobenzoic acid
• IUPAC Traditional name: 4-(4-chlorophenoxy)-3-fluorobenzoic acid
• Synonyms: 4-(4-chlorophenoxy)-3-fluorobenzoic acid

Database IDs

• MDL Number: MFCD11522305
• PubChem SID: 180669777
• PubChem CID: 29791446

CALCULATED PROPERTIES

• Acid pKa: 4.0017657
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.370076
• LogD (pH = 7.4): 0.71980613
• Log P: 3.8778625
• Molar Refractivity: 64.5762 cm^3
• Polarizability: 24.598104 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 4.737

Product Information

• Purity: 95%