Description

(4-tert-Butylphenyl)acetonitrile (CAS No. 3288-99-1) is a high-purity organic compound with the molecular formula C₁₂H₁₅N. This nitrile derivative features a tert-butyl group at the para position of the phenyl ring, offering unique steric and electronic properties for synthetic applications. It is commonly used as a versatile intermediate in pharmaceuticals, agrochemicals, and advanced material synthesis. The compound is supplied as a clear to pale yellow liquid with a characteristic aromatic odor, ensuring optimal reactivity in coupling reactions, cyanoalkylations, and other fine chemical processes. Strict quality control guarantees >98% purity (GC), making it ideal for research and industrial applications requiring precision and reproducibility.

Properties

• CAS Number: 3288-99-1
• Complexity: 195
• IUPAC Name: 2-(4-tert-butylphenyl)acetonitrile
• InChI: InChI=1S/C12H15N/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4-7H,8H2,1-3H3
• InChI Key: QKJPXROEIJPNHG-UHFFFAOYSA-N
• Exact Mass: 173.120449483
• Molecular Formula: C12H15N
• Molecular Weight: 173.25
• SMILES: CC(C)(C)C1=CC=C(C=C1)CC#N
• Topological: 23.8
• Monoisotopic Mass: 173.120449483
• Synonyms: 3288-99-1, (4-tert-Butylphenyl)acetonitrile, p-tert-Butylbenzylcyanide, 4-tert-Butylbenzyl cyanide, Benzeneacetonitrile, 4-(1,1-dimethylethyl)-, Acetonitrile, (p-tert-butylphenyl)-, JJV56A2CNJ, p-tert-Butylbenzeneacetonitrile, (p-tert-Butylphenyl)acetonitrile, EINECS 221-944-1, UNII-JJV56A2CNJ, NSC 85354, NSC-85354, 4-(1,1-Dimethylethyl)benzeneacetonitrile, DTXSID8052011, P-TERT-BUTYLBENZYL CYANIDE, DTXCID1030575, 221-944-1, 4-TERT-BUTYLPHENYLACETONITRILE, 2-[4-(tert-Butyl)phenyl]ethanenitrile, 2-(4-(tert-Butyl)phenyl)acetonitrile, 2-(4-tert-butylphenyl)acetonitrile, 4-tertbutylbenzyl cyanide, 4-tert-Butylphenyl-acetonitrile, 4-(tert-Butyl)phenylacetonitrile, 4-TERT-BUTYL BENZYL CYANIDE, p-tert-Butylbenzeneacetontrile, NSC85354, MFCD00128112, 4-tert-Butylbenzylcyanide, 4-tert-Butyl benzylcyanide, 4-t-Butylphenylacetonitrile, p-Tert.butyl-benzyl cyanide, (4-t-Butylphenyl)acetonitrile, 4-(tert-Butyl)benzyl cyanide, SCHEMBL105433, p-tert-butylphenyl acetonitrile, (4-tert-Butyl-phenyl)-acetonitrile, 2-(4-tert-butylphenyl)ethanenitrile, CCG-40558, SBB063322, Benzeneacetonitrile,1-dimethylethyl)-, AKOS000152109, AC-2579, CS-W019037, FB70688, GS-3131, 4-(1,1-Dimethylethyl)phenylacetonitrile, 4-(1,1-dimethylethyl)-benzeneacetonitrile, DB-048292, B5935, NS00012063, EN300-41252, A821933, F0001-0974, Z285184590

Application

(4-tert-Butylphenyl)acetonitrile serves as a key building block in the synthesis of pharmaceuticals, particularly for compounds targeting CNS disorders due to its lipophilic tert-butyl moiety. It is also employed in agrochemical research for developing herbicides and pesticides with enhanced stability. Additionally, its nitrile functionality makes it valuable in polymer chemistry as a precursor for specialty resins and adhesives.

Safety and Hazards

GHS Hazard Statements

• Not Classified
• Reported as not meeting GHS hazard criteria by 1375 of 1377 companies (only 0.1% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

Hazard Classes and Categories

• Not Classified

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