4-(2-nitrophenyl)benzoic acid

• ChemBase ID: 290535
• Molecular Formular: C13H9NO4
• Molecular Mass: 243.21486
• Monoisotopic Mass: 243.05315777
• SMILES: O=C(c1ccc(c2ccccc2[N+](=O)[O-])cc1)O
• Canonical SMILES: [O-][N+](=O)c1ccccc1c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H9NO4/c15-13(16)10-7-5-9(6-8-10)11-3-1-2-4-12(11)14(17)18/h1-8H,(H,15,16)
• InChIKey: XKGFCCZEXVIRQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-nitrophenyl)benzoic acid
• IUPAC Traditional name: 4-(2-nitrophenyl)benzoic acid
• Synonyms: 2'-Nitro-[1,1'-biphenyl]-4-carboxylic acid

Database IDs

• CAS Number: 3215-92-7
• PubChem SID: 180676066
• PubChem CID: 10538171

CALCULATED PROPERTIES

• Acid pKa: 3.9543586
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6646905
• LogD (pH = 7.4): 0.033377483
• Log P: 3.2180383
• Molar Refractivity: 64.7709 cm^3
• Polarizability: 25.46076 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%