Description

3-Nitrobenzonitrile (CAS No. 12402-46-9) is a high-purity organic compound with the molecular formula C₇H₄N₂O₂, widely utilized in pharmaceutical, agrochemical, and materials science research. This aromatic nitrile derivative features a nitro group at the meta position, offering excellent reactivity for electrophilic substitution and nucleophilic addition reactions. Our product is synthesized under strict quality control, ensuring ≥98% purity (HPLC) with minimal impurities, making it ideal for precise synthetic applications.

Available in crystalline powder form, 3-Nitrobenzonitrile exhibits high stability under recommended storage conditions (room temperature, dry environment). Each batch is rigorously analyzed via GC-MS, NMR, and FT-IR to confirm structural integrity. Suitable for use as a versatile intermediate in heterocyclic synthesis, cross-coupling reactions, and functional material development. Packaged in amber glass bottles or sealed polyethylene containers to prevent degradation.

Properties

• CAS Number: 12402-46-9
• Complexity: 200
• IUPAC Name: 3-nitrobenzonitrile
• InChI: InChI=1S/C7H4N2O2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H
• InChI Key: RUSAWEHOGCWOPG-UHFFFAOYSA-N
• Exact Mass: 148.027277375
• Molecular Formula: C7H4N2O2
• Molecular Weight: 148.12
• SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C#N
• Topological: 69.6
• Monoisotopic Mass: 148.027277375
• Physical Description: Pale yellow powder with an almond-like odor;
• Vapor Pressure: 0.00217 [mmHg]
• Synonyms: 3-Nitrobenzonitrile, 619-24-9, Benzonitrile, 3-nitro-, M-NITROBENZONITRILE, 3-Cyanonitrobenzene, m-Cyanonitrobenzene, Benzonitrile, m-nitro-, CCRIS 2327, NSC 5382, EINECS 210-587-7, AI3-16310, DTXSID5060697, mCyanonitrobenzene, mNitrobenzonitrile, 3Cyanonitrobenzene, Benzonitrile, mnitro, Benzonitrile, 3nitro, DTXCID2043169, 210-587-7, inchi=1/c7h4n2o2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4, 12402-46-9, 3-Nitro-benzonitrile, MFCD00007194, 3-nitrobenzenecarbonitrile, NSC-5382, 3-cyano-1-nitrobenzene, Benzonitrile, 3-nitro-, radical ion(1-) (9CI), 3-nitrobenzonitril, m-Nitrocyanobenzene, 3-cyanonitrobenzene-, WLN: WNR CCN, JDN9Z8WU2R, 3-Nitrobenzonitrile, 98%, META-CYANONITROBENZENE, SCHEMBL57152, CHEMBL57012, SCHEMBL404301, SCHEMBL1899030, SCHEMBL11487052, NSC5382, SBB028663, STK260893, AKOS000304441, FN16368, PS-4576, UPCMLD0ENAT5345030:001, AC-10299, SY008007, DB-054024, CS-0059137, N0170, NS00034847, ST45164351, EN300-18272, D73176, A833486, AC-907/25014352, Q63399425, Z57756579

Application

3-Nitrobenzonitrile serves as a key intermediate in the synthesis of pharmaceuticals, including antipsychotic and antimicrobial agents. Its electron-withdrawing properties make it valuable in Suzuki-Miyaura and Buchwald-Hartwig coupling reactions for constructing complex aromatic systems. Researchers also employ this compound in the development of liquid crystals, OLED materials, and corrosion inhibitors due to its robust conjugation and nitrile functionality.

Safety and Hazards

GHS Hazard Statements

• H301 (14.6%): Toxic if swallowed [Danger Acute toxicity, oral]
• H302 (81.2%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (91.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H332 (83.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]

Precautionary Statements

• P261, P264, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P405, and P501

Hazard Classes and Categories

• Acute Tox. 3 (14.6%)
• Acute Tox. 4 (81.2%)
• Acute Tox. 4 (91.7%)
• Acute Tox. 4 (83.3%)

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Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.