| Identification | More | [Name]
tert-Butyl carbamate | [CAS]
4248-19-5 | [Synonyms]
BOC-AMIDE
BOC-NH2
CARBAMIC ACID TERT-BUTYL ESTER
N-T-BUTOXYCARBONYL AMIDE
T-BUTYL CARBAMATE
TERT-BUTYL CARBAMATE
Carbamic acid, 1,1-dimethylethyl ester
tert-Butylcarbamate,98+%
tert-Butoxycarbonylamine | [EINECS(EC#)]
224-209-3 | [Molecular Formula]
C5H11NO2 | [MDL Number]
MFCD00007962 | [Molecular Weight]
117.15 | [MOL File]
4248-19-5.mol |
| Questions And Answer | Back Directory | [Synthesis]
In a dry reaction flask, add Boc anhydride (0.8 mmol) and ethanol (3.5 mL), then cool the reaction mixture to an ice bath. Slowly add 70% ammonia solution (0.6 mL) dropwise to the reaction system. Stir the mixture at approximately 0 °C for 1 hour, then transfer the reaction mixture to room temperature and stir at room temperature for 18 hours. After the reaction is complete (monitored by TLC), heat the reaction mixture at 50 °C to evaporate the organic solvent. Dissolve the resulting residue in n-hexane (10 mL), then heat the mixture at 60 °C for 1 hour. Purify the mixture by recrystallization from the cooled n-hexane to obtain tert-butyl carbamate.  Figure: Synthetic Route of Tert-Butyl Carbamate |
| Chemical Properties | Back Directory | [Appearance]
White to slightly yellow needles | [Melting point ]
105-108 °C (lit.) | [Boiling point ]
218.95°C (rough estimate) | [density ]
1.1274 (rough estimate) | [refractive index ]
1.4206 (estimate) | [storage temp. ]
Sealed in dry,Room Temperature | [solubility ]
Chloroform (Slightly), Methanol (Slightly) | [form ]
Needles | [pka]
13.59±0.50(Predicted) | [color ]
White to slightly yellow | [Water Solubility ]
Soluble in methylene chloride, chloroform, and alcohols. Slightly soluble in petroleum ether and water. | [BRN ]
1744500 | [InChI]
InChI=1S/C5H11NO2/c1-5(2,3)8-4(6)7/h1-3H3,(H2,6,7) | [InChIKey]
LFKDJXLFVYVEFG-UHFFFAOYSA-N | [SMILES]
C(OC(C)(C)C)(=O)N | [CAS DataBase Reference]
4248-19-5(CAS DataBase Reference) | [NIST Chemistry Reference]
Tert-butyl carbamate(4248-19-5) |
| Safety Data | Back Directory | [Symbol(GHS) ]
GHS07 | [Signal word ]
Warning | [Hazard statements ]
H319 | [Precautionary statements ]
P280-P270 | [Hazard Codes ]
Xi | [Risk Statements ]
R36:Irritating to the eyes. | [Safety Statements ]
S39:Wear eye/face protection .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice . | [WGK Germany ]
3
| [HS Code ]
29241990 | [Storage Class]
11 - Combustible Solids |
| Hazard Information | Back Directory | [Chemical Properties]
White to slightly yellow needles | [Uses]
tert-Butyl carbamate is used in palladium-catalyzed synthesis of N-Boc-protected anilines. It was used in the synthesis of tetrasubstituted pyrroles, functionalized with ester or ketone groups at C-3 position. | [Synthesis Reference(s)]
The Journal of Organic Chemistry, 28, p. 3421, 1963 DOI: 10.1021/jo01047a033 | [General Description]
Palladium-catalyzed cross-coupling reaction of tert-butyl carbamate with various aryl(Het) halides with Cs2CO3 as base in 1,4-dioxane (solvent) has been investigated. |
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