4-(4-nitrophenyl)benzoic acid

• ChemBase ID: 41213
• Molecular Formular: C13H9NO4
• Molecular Mass: 243.21486
• Monoisotopic Mass: 243.05315777
• SMILES: C(=O)(c1ccc(c2ccc(cc2)[N+](=O)[O-])cc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H9NO4/c15-13(16)11-3-1-9(2-4-11)10-5-7-12(8-6-10)14(17)18/h1-8H,(H,15,16)
• InChIKey: LYINHPAEAYJDIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 92-89-7
• MDL Number: MFCD00043911
• PubChem SID: 162045976
• PubChem CID: 66723

CALCULATED PROPERTIES

• Acid pKa: 4.059314
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7654129
• LogD (pH = 7.4): 0.09397101
• Log P: 3.2180383
• Molar Refractivity: 65.7751 cm^3
• Polarizability: 25.45375 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 350 °C; 350°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%