Description

4-Amino-3,5-difluorobenzonitrile (CAS No. 110301-23-0) is a high-purity fluorinated aromatic nitrile compound with the molecular formula C₇H₄F₂N₂. This specialized chemical features a benzonitrile core substituted with amino and fluoro groups at the 4, 3, and 5 positions, offering unique reactivity for advanced synthetic applications. With a molecular weight of 154.12 g/mol, it is supplied as a crystalline solid (purity ≥98% by HPLC) with excellent batch-to-batch consistency. Ideal for pharmaceutical intermediates, agrochemical research, and materials science, this compound is packaged under inert gas in amber glass vials to ensure stability. Technical specifications include: melting point 92-96°C, storage at 2-8°C, and compatibility with palladium-catalyzed cross-coupling reactions. MSDS and NMR spectra are available upon request.

Properties

• CAS Number: 110301-23-0
• Complexity: 174
• IUPAC Name: 4-amino-3,5-difluoro-benzonitrile
• InChI: InChI=1S/C7H4F2N2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2H,11H2
• InChI Key: KVHGANXAAWNSFM-UHFFFAOYSA-N
• Exact Mass: 154.03425446
• Molecular Formula: C7H4F2N2
• Molecular Weight: 154.12
• SMILES: C1=C(C=C(C(=C1F)N)F)C#N
• Topological: 49.8
• Monoisotopic Mass: 154.03425446
• Synonyms: 4-amino-3,5-difluorobenzonitrile, 110301-23-0, DTXSID20299691, DTXCID00250826, 689-996-1, 4-Cyano-2,6-difluoroaniline, MFCD03407467, Benzonitrile, 4-amino-3,5-difluoro-, NSC132110, 4-cyano-2,6difluoroaniline, SCHEMBL2540657, KVHGANXAAWNSFM-UHFFFAOYSA-N, 4-Amino-3,5-difluoro-benzonitrile, BBL103830, SBB065002, STL557640, AKOS005256061, MFCD003407467, CS-W018653, GS-4063, NSC-132110, SB76039, 4-amino-3,5-difluorobenzenecarbonitrile, FA104617, SY027848, 4-Amino-3 pound not5-difluorobenzonitrile, DB-059986, EN300-173840, AR-527/43467618, Z1198161819

4-Amino-3,5-difluorobenzonitrile serves as a key building block in medicinal chemistry for developing kinase inhibitors and PET radiotracers. Its electron-deficient aromatic system enables efficient nucleophilic aromatic substitution reactions in agrochemical synthesis. Researchers utilize this compound as a precursor for fluorinated liquid crystals and corrosion-resistant polymers. The dual fluorine substitution pattern enhances metabolic stability in drug discovery programs targeting CNS disorders.

Safety and Hazards

GHS Hazard Statements

• H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]
• H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]
• H311 (33.3%): Toxic in contact with skin [Danger Acute toxicity, dermal]
• H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H331 (33.3%): Toxic if inhaled [Danger Acute toxicity, inhalation]
• H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (66.7%)
• Acute Tox. 4 (33.3%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2A (100%)
• Acute Tox. 4 (33.3%)
• STOT SE 3 (100%)

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