3-(3-chloro-5-fluorophenyl)-5-nitrobenzoic acid

• ChemBase ID: 290270
• Molecular Formular: C13H7ClFNO4
• Molecular Mass: 295.6503832
• Monoisotopic Mass: 295.00476361
• SMILES: O=C(c1cc(c2cc(F)cc(Cl)c2)cc([N+](=O)[O-])c1)O
• Canonical SMILES: Fc1cc(Cl)cc(c1)c1cc(cc(c1)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C13H7ClFNO4/c14-10-2-8(3-11(15)6-10)7-1-9(13(17)18)5-12(4-7)16(19)20/h1-6H,(H,17,18)
• InChIKey: HSAOKQBFTYPNDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-5-fluorophenyl)-5-nitrobenzoic acid
• IUPAC Traditional name: 3-(3-chloro-5-fluorophenyl)-5-nitrobenzoic acid
• Synonyms: 3'-Chloro-5'-fluoro-5-nitro-[1,1'-biphenyl]-3-carboxylic acid

Database IDs

• CAS Number: 1261928-24-8
• PubChem SID: 180675801
• PubChem CID: 53226907

CALCULATED PROPERTIES

• Acid pKa: 3.3981879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8754781
• LogD (pH = 7.4): 0.5614119
• Log P: 3.9647849
• Molar Refractivity: 69.7921 cm^3
• Polarizability: 27.100399 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%