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1H-Imidazole-1-Carboxylic Acid, 1,1-Dimethylethyl Ester
CAS: 49761-82-2 | C8H12N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
49761-82-2
Molecular Formula:
C8H12N2O2
Molecular Mass:
168.20 g/mol
Names and Synonyms:
1H-Imidazole-1-Carboxylic Acid, 1,1-Dimethylethyl Ester
1H-Imidazole-1-carboxylic acid, 1,1-dimethylethyl ester
Imidazole-1-carboxylic acid, tert-butyl ester
1-(tert-Butoxycarbonyl)imidazole
tert-Butyl imidazole-1-carboxylate
tert-Butyl 1H-imidazole-1-carboxylate
1-Boc-imidazole
1,1-Dimethylethyl 1H-imidazole-1-carboxylate
Identifiers:
SMILES:
CC(C)(C)OC(=O)n1ccnc1
InChI:
InChI=1S/C8H12N2O2/c1-8(2,3)12-7(11)10-5-4-9-6-10/h4-6H,1-3H3
Key Properties
Melting Point
45-47.5 °C @ Solvent: Ligroine
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 | 168.20 g/mol | CAS Common Chemistry |
| 168.196 g/mol | RDKit | |
| 168.089877624 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1C=NC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2O2/c1-8(2,3)12-7(11)10-5-4-9-6-10/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MTBKGWHHOBJMHJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45-47.5 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 1H-Imidazole-1-carboxylic acid, 1,1-dimethylethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.120000000000005 Ų | RDKit |
| LogP | 1.6663 | RDKit |
| Molar Refractivity | 43.85900000000003 | RDKit |
