4-bromo-2-(4-fluorophenoxy)benzoic acid

• ChemBase ID: 262483
• Molecular Formular: C13H8BrFO3
• Molecular Mass: 311.1032232
• Monoisotopic Mass: 309.96408434
• SMILES: c1(c(cc(cc1)Br)Oc1ccc(F)cc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)Oc1cc(Br)ccc1C(=O)O
• InChI: InChI=1S/C13H8BrFO3/c14-8-1-6-11(13(16)17)12(7-8)18-10-4-2-9(15)3-5-10/h1-7H,(H,16,17)
• InChIKey: ZDIJUXHEYRHPOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(4-fluorophenoxy)benzoic acid
• IUPAC Traditional name: 4-bromo-2-(4-fluorophenoxy)benzoic acid
• Synonyms: 4-bromo-2-(4-fluorophenoxy)benzoic acid

Database IDs

• MDL Number: MFCD11551615
• PubChem SID: 164318393
• PubChem CID: 43364855

CALCULATED PROPERTIES

• Acid pKa: 3.5629008
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.111443
• LogD (pH = 7.4): 0.6869415
• Log P: 4.0425706
• Molar Refractivity: 67.3942 cm^3
• Polarizability: 25.609732 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 4.657

Product Information

• Purity: 95%