4-(4-fluoro-2-nitrophenoxy)benzoic acid

• ChemBase ID: 285150
• Molecular Formular: C13H8FNO5
• Molecular Mass: 277.2047232
• Monoisotopic Mass: 277.03865058
• SMILES: c1([N+](=O)[O-])c(Oc2ccc(C(=O)O)cc2)ccc(c1)F
• Canonical SMILES: Fc1ccc(c(c1)[N+](=O)[O-])Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H8FNO5/c14-9-3-6-12(11(7-9)15(18)19)20-10-4-1-8(2-5-10)13(16)17/h1-7H,(H,16,17)
• InChIKey: CGCOHDGCNCKNQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluoro-2-nitrophenoxy)benzoic acid
• IUPAC Traditional name: 4-(4-fluoro-2-nitrophenoxy)benzoic acid
• Synonyms: 4-(4-fluoro-2-nitrophenoxy)benzoic acid

Database IDs

• MDL Number: MFCD21602499
• PubChem SID: 180670681
• PubChem CID: 60211429

CALCULATED PROPERTIES

• Polarizability: 24.683853 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.292568
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9822994
• LogD (pH = 7.4): 0.2454101
• Log P: 3.213802
• Molar Refractivity: 67.0961 cm^3

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 3.589

Product Information

• Purity: 95%