tert-Butyl carbamate
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Basic information
- CAS
4248-19-5- Standard SMILES
CC(C)(C)OC(N)=O- InChIKey
LFKDJXLFVYVEFG-UHFFFAOYSA-N- Molecular formula
- C5H11NO2
- Average molar mass
- 117.15 g/mol
- Monoisotopic mass
- 117.07897859
Names & identifiers
- Preferred name
- tert-Butyl carbamate
- IUPAC
- tert-butyl carbamate
- English name
- tert-Butyl carbamate
- Molecular formula
- C5H11NO2
- Molecular weight
- 117.15
Names & synonyms
tert-Butyl carbamateCarbamic acid, 1,1-dimethylethyl esterLFKDJXLFVYVEFG-UHFFFAOYSA-EINECS 224-209-3DTXSID20195265NSC 131089RefChem:894631DTXCID30117756224-209-3InChI=1/C5H11NO2/c1-5(2,3)8-4(6)7/h1-3H3,(H2,6,7)4248-19-5T-butyl carbamate
Show more names
BOC-NH2ert-Butyl carbamate1,1-Dimethylethyl carbamatetert-Butyl carbamate,Boc-amideBOC Amide pure, 98%
Carbamic Acid tert-Butyl EsterMFCD00007962Boc-amideN-boc amineBOC-amineNH2Boct-Boc-NH2H2N-BOC
Database identifiers
- CAS
4248-19-5- PubChem CID
- 77922
- DTXSID
DTXSID20195265- ChEMBL
CHEMBL3276740- UNII
- XVU23ZNR59
- EC Number
- 224-209-3、928-205-9
- Nikkaji
- J149.822C
Properties
Computed structural propertiesFilling in
- XLogP
- 0.5
- Topological polar surface area
- 52.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 93.1
Experimental & physicochemical properties
LogP0.48
Physicochemical properties
- Melting point
- 105 · 105-108 °C (lit.)
- Boiling point
- 218.95 °C · 218.95°C (rough estimate)
- Density
- 1.1274 · 1.1274 (rough estimate)
- refractive index
- 1.4206 · 1.4206 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Needles
- pka
- 13.59 · 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 · 1744500
- InChI
- InChI=1S/C5H11NO2/c1-5(2,3)8-4(6)7/h1-3H3,(H2,6,7)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (60%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29241990
- risk_code
- 36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 39-26-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H319
- Precautionary statements
- P280-P270
Chemistry & industry
Applications
Usestert-Butyl carbamate was 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.
General DescriptionPalladium-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.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
719 records
Compound notes
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