4-nitro-2-phenylbenzoic acid

• ChemBase ID: 797799
• Molecular Formular: C13H9NO4
• Molecular Mass: 243.21486
• Monoisotopic Mass: 243.05315777
• SMILES: c1cc(c(cc1[N+](=O)[O-])c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1c1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H9NO4/c15-13(16)11-7-6-10(14(17)18)8-12(11)9-4-2-1-3-5-9/h1-8H,(H,15,16)
• InChIKey: ZEBINUQQXMHHJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-2-phenylbenzoic acid
• IUPAC Traditional name: 4-nitro-2-phenylbenzoic acid
• Synonyms: 5-Nitro-biphenyl-2-carboxylic acid

Database IDs

• CAS Number: 124391-60-2

CALCULATED PROPERTIES

• Acid pKa: 2.9305604
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6926121
• LogD (pH = 7.4): -0.26423824
• Log P: 3.2180383
• Molar Refractivity: 64.7709 cm^3
• Polarizability: 25.458414 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%