Description

tert-Butyl (3-cyanophenyl)carbamate (CAS: 145878-50-8) is a high-purity synthetic organic compound with the molecular formula C₁₂H₁₄N₂O₂. This carbamate derivative features a tert-butyloxycarbonyl (Boc) protecting group attached to a 3-cyanophenyl moiety, making it a versatile intermediate in peptide synthesis and medicinal chemistry. With a purity of ≥97%, this product is ideal for pharmaceutical research, combinatorial chemistry, and as a precursor for bioactive molecule development. The compound is supplied as a white to off-white crystalline powder, ensuring consistent performance in sensitive applications. Store in a cool, dry place under inert conditions to maintain stability.

Properties

• CAS Number: 145878-50-8
• Complexity: 298
• IUPAC Name: tert-butyl N-(3-cyanophenyl)carbamate
• InChI: InChI=1S/C12H14N2O2/c1-12(2,3)16-11(15)14-10-6-4-5-9(7-10)8-13/h4-7H,1-3H3,(H,14,15)
• InChI Key: UEEFNFUJFIMRPZ-UHFFFAOYSA-N
• Exact Mass: 218.105527694
• Molecular Formula: C12H14N2O2
• Molecular Weight: 218.25
• SMILES: CC(C)(C)OC(=O)NC1=CC=CC(=C1)C#N
• Topological: 62.1
• Monoisotopic Mass: 218.105527694
• Synonyms: 145878-50-8, tert-Butyl (3-cyanophenyl)carbamate, DTXSID20478146, DTXCID90428956, 803-045-1, tert-butyl N-(3-cyanophenyl)carbamate, 3-(Boc-amino)benzonitrile, tert-butyl 3-cyanophenylcarbamate, Carbamic acid, N-(3-cyanophenyl)-, 1,1-dimethylethyl ester, MFCD07787223, (3-CYANO-PHENYL)-CARBAMIC ACID TERT-BUTYL ESTER, 1-(Boc-amino)-3-cyanobenzene, SCHEMBL4500941, SCHEMBL5229911, SCHEMBL21268426, SCHEMBL27962208, UEEFNFUJFIMRPZ-UHFFFAOYSA-N, 3-(Boc-amino)benzonitrile, 97%, Carbamic acid, (3-cyanophenyl)-, 1,1-dimethylethyl ester (9CI), VFA87850, AB6618, AKOS000196269, 3-(t-butyloxycarbonylamino)benzonitrile, AS-44789, DA-10171, SY194255, 1-cyano-3-tert-butyloxycarbonylaminobenzene, CS-0154413, EN300-95891, Z295199018, Carbamic acid,(3-cyanophenyl)-,1,1-dimethylethyl ester(9ci)

tert-Butyl (3-cyanophenyl)carbamate is widely used as a protected intermediate in peptide synthesis, particularly for introducing cyanophenyl groups into target molecules. Its Boc group enables selective deprotection under mild acidic conditions, facilitating stepwise organic transformations. Researchers employ this compound in the development of kinase inhibitors, protease inhibitors, and other pharmacologically active scaffolds. It is also utilized in material science for constructing functionalized aromatic polymers.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

Precautionary Statements

• P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501

Hazard Classes and Categories

• Acute Tox. 4 (100%)
• Skin Sens. 1 (100%)

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