2-(4-nitrophenyl)benzoic acid

• ChemBase ID: 43349
• Molecular Formular: C13H9NO4
• Molecular Mass: 243.21486
• Monoisotopic Mass: 243.05315777
• SMILES: c1(c(cccc1)C(=O)O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)c1ccccc1C(=O)O
• InChI: InChI=1S/C13H9NO4/c15-13(16)12-4-2-1-3-11(12)9-5-7-10(8-6-9)14(17)18/h1-8H,(H,15,16)
• InChIKey: IVKKQTQLZURECG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 18211-41-1
• MDL Number: MFCD00445193
• PubChem SID: 162048112
• PubChem CID: 258156

CALCULATED PROPERTIES

• Acid pKa: 3.6678588
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3881841
• LogD (pH = 7.4): -0.10009955
• Log P: 3.2180383
• Molar Refractivity: 65.7751 cm^3
• Polarizability: 25.457893 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230 °C; 228-230°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%