Atomfair (1alpha,3alpha,5alpha)-1,3,5-Cyclohexanetricarbonitrile C9H9N3 CAS 168280-46-4

Description

(1alpha,3alpha,5alpha)-1,3,5-Cyclohexanetricarbonitrile (CAS No. 168280-46-4) is a high-purity cyclic trinitrile compound with the molecular formula C₉H₉N₃. This specialized chemical features a cyclohexane backbone symmetrically substituted with three nitrile groups, offering unique reactivity and structural rigidity. As a versatile building block, it is particularly valuable in organic synthesis, pharmaceutical research, and materials science applications. The compound is supplied as a white to off-white crystalline powder with guaranteed ≥95% purity (HPLC). Proper storage conditions (2-8°C in a tightly sealed container under inert atmosphere) ensure long-term stability. This product is ideal for researchers developing novel heterocyclic compounds, coordination polymers, or supramolecular architectures due to its multiple reactive sites and conformational constraints.

Properties

• CAS Number: 168280-46-4
• Complexity: 240
• IUPAC Name: cyclohexane-1,3,5-tricarbonitrile
• InChI: InChI=1S/C9H9N3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h7-9H,1-3H2
• InChI Key: VMUOSHREZKXCIV-UHFFFAOYSA-N
• Exact Mass: 159.079647300
• Molecular Formula: C9H9N3
• Molecular Weight: 159.19
• SMILES: C1C(CC(CC1C#N)C#N)C#N
• Topological: 71.4
• Monoisotopic Mass: 159.079647300
• Synonyms: 168280-46-4, 183582-92-5, (1alpha,3alpha,5alpha)-1,3,5-Cyclohexanetricarbonitrile, 1,3,5-Cyclohexanetricarbonitrile (cis-and trans-mixture), 678-359-3, 680-113-5, 1,3,5-Cyclohexanetricarbonitrile, Cyclohexane-1,3,5-tricarbonitrile, 1,3,5-CYCLOHEXANETRICARBONITRILE, (1ALPHA,3ALPHA,5ALPHA)-, MFCD08276327, (1|A,3|A,5|A)-1,3,5-Cyclohexanetricarbonitrile, 1,3,5-Tricyanocyclohexane, SCHEMBL2024288, SCHEMBL28823871, VMUOSHREZKXCIV-UHFFFAOYSA-N, AKOS015914344, BS-43934, C1967, C2327, D89471, D89504, 1 pound not3 pound not5-Cyclohexanetricarbonitrile, (1alpha,3alpha,5alpha)-1,3,5-Tricyanocyclohexane, (1|A,3|A,5|A)-Cyclohexane-1,3,5-tricarbonitrile, 1,3,5-Cyclohexanetricarbonitrile, (1|A,3|A,5|A)-, (1alpha,3alpha,5alpha)-Cyclohexane-1,3,5-tricarbonitrile

Application

This trinitrile derivative serves as a key precursor in the synthesis of complex nitrogen-containing heterocycles used in medicinal chemistry. Researchers utilize its multiple reactive sites for constructing triazine-based frameworks in drug discovery programs. The compound’s rigid structure makes it valuable for developing molecular cages and porous organic materials with tunable properties. In materials science, it functions as a crosslinking agent or monomer for high-performance polymers.

Safety and Hazards

GHS Hazard Statements

• H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

Precautionary Statements

• P264, P264+P265, P270, P280, P301+P316, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P405, and P501

Hazard Classes and Categories

• Acute Tox. 3 (100%)
• Acute Tox. 3 (100%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• Acute Tox. 3 (100%)

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