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1,1-Dimethylethyl N-3-Furanylcarbamate
CAS: 56267-48-2 | C9H13NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56267-48-2
Molecular Formula:
C9H13NO3
Molecular Mass:
183.21 g/mol
Names and Synonyms:
1,1-Dimethylethyl N-3-Furanylcarbamate
Carbamic acid, N-3-furanyl-, 1,1-dimethylethyl ester
Carbamic acid, 3-furanyl-, 1,1-dimethylethyl ester
1,1-Dimethylethyl N-3-furanylcarbamate
tert-Butyl 3-furancarbamate
tert-Butyl 3-furanylcarbamate
Identifiers:
SMILES:
CC(C)(C)OC(O)=Nc1ccoc1
InChI:
InChI=1S/C9H13NO3/c1-9(2,3)13-8(11)10-7-4-5-12-6-7/h4-6H,1-3H3,(H,10,11)
Key Properties
Melting Point
135-137 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.21 g/mol | CAS Common Chemistry |
| 183.207 g/mol | RDKit | |
| 183.089543276 g/mol | RDKit | |
| 214.13 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C)(C)C)NC1=COC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO3/c1-9(2,3)13-8(11)10-7-4-5-12-6-7/h4-6H,1-3H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=SBFLPNJYWRKWFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 135-137 °C | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl N-3-furanylcarbamate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| 12 | chempirical lib | |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| 3 | chempirical lib | |
| Aromatic Ring Count | 1 | RDKit |
| 0 | chempirical lib | |
| Topological Polar Surface Area | 54.96 Ų | RDKit |
| 41.82 Ų | chempirical lib | |
| LogP | 2.6402 | RDKit |
| 1.53 | chempirical lib | |
| Molar Refractivity | 49.26980000000003 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.62 | chempirical lib |
Related Molecules
Other compounds with formula C9H13NO3
