Description

3-Nitrobenzoic-D4 Acid (CAS: 78399-78-7) is a deuterated derivative of 3-nitrobenzoic acid, where four hydrogen atoms are replaced with deuterium (D). This high-purity isotopically labeled compound is ideal for use as an internal standard in mass spectrometry (MS) and nuclear magnetic resonance (NMR) applications, ensuring accurate quantification and structural elucidation in analytical workflows. Its molecular formula is C₇H₅NO₄, and it is supplied as a stable, crystalline solid with exceptional isotopic enrichment (>98% D). Designed for researchers and scientists, this product is rigorously tested for purity and consistency, making it suitable for pharmaceutical, environmental, and metabolomics research. Available in various packaging options to meet lab-scale or bulk requirements.

Properties

• CAS Number: 78399-78-7
• Complexity: 198
• IUPAC Name: 2,3,4,6-tetradeuterio-5-nitro-benzoic acid
• InChI: InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)/i1D,2D,3D,4D
• InChI Key: AFPHTEQTJZKQAQ-RHQRLBAQSA-N
• Exact Mass: 171.04696462
• Molecular Formula: C7H5NO4
• Molecular Weight: 171.14
• SMILES: [2H]C1=C(C(=C(C(=C1[2H])[N+](=O)[O-])[2H])C(=O)O)[2H]
• Topological: 83.1
• Monoisotopic Mass: 171.04696462
• Synonyms: 3-NITROBENZOIC-D4 ACID, 78399-78-7, 2,3,4,6-Tetradeuterio-5-nitrobenzoic acid, 3-Nitrobenzoic acid-d4, m-Nitrobenzoic-d4 Acid, 3-Nitrobenzoic-d4 Acid; NSC 9801; m-Carboxynitrobenzene-d4; m-Nitrobenzenecarboxylic-d4 Acid, 3-nitro(?H?)benzoic acid, SCHEMBL12418888, HY-Y1313S, DA-49614, CS-0608614, D99752

3-Nitrobenzoic-D4 Acid is widely used as a stable isotope-labeled internal standard in quantitative mass spectrometry for pharmaceutical and environmental analysis. Its deuterated structure minimizes interference in NMR studies, enabling precise tracking of molecular interactions. Researchers also employ it in metabolic pathway studies to improve detection sensitivity and accuracy in complex biological matrices.

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