sodium 4-nitrobenzoate

• ChemBase ID: 288719
• Molecular Formular: C7H4NNaO4
• Molecular Mass: 189.10073
• Monoisotopic Mass: 189.00380189
• SMILES: O=C([O-])c1ccc([N+](=O)[O-])cc1.[Na+]
• Canonical SMILES: [O-]C(=O)c1ccc(cc1)[N+](=O)[O-].[Na+]
• InChI: InChI=1S/C7H5NO4.Na/c9-7(10)5-1-3-6(4-2-5)8(11)12;/h1-4H,(H,9,10);/q;+1/p-1
• InChIKey: UFLMJULGUPSTCY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-nitrobenzoate
• IUPAC Traditional name: sodium 4-nitrobenzoate
• Synonyms: Sodium 4-nitrobenzoate

Database IDs

• CAS Number: 3847-57-2
• MDL Number: MFCD00797416
• PubChem SID: 180674250
• PubChem CID: 77456

CALCULATED PROPERTIES

• Acid pKa: 3.1594799
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7444491
• LogD (pH = 7.4): -1.8814889
• Log P: 1.570813
• Molar Refractivity: 50.4718 cm^3
• Polarizability: 14.560866 Å^3
• Polar Surface Area: 83.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%