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Molecule
1H-Imidazole-1-Carboxylic Acid, 1,1-Dimethylethyl Ester
CAS: 49761-82-2 · C8H12N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 49761-82-2
- Molecular Formula
- C8H12N2O2
- Molecular Mass
- 168.20 g/mol
Identifiers
CAS Registry Number
49761-82-2
SMILES
CC(C)(C)OC(=O)n1ccnc1
InChI Key
MTBKGWHHOBJMHJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N2O2/c1-8(2,3)12-7(11)10-5-4-9-6-10/h4-6H,1-3H3
Names and Synonyms
- 1H-Imidazole-1-Carboxylic Acid, 1,1-Dimethylethyl Ester Systematic Name
- 1H-Imidazole-1-carboxylic acid, 1,1-dimethylethyl ester Synonym
- Imidazole-1-carboxylic acid, tert-butyl ester Synonym
- 1-(tert-Butoxycarbonyl)imidazole Synonym
- tert-Butyl imidazole-1-carboxylate Synonym
- tert-Butyl 1H-imidazole-1-carboxylate Synonym
- 1-Boc-imidazole Synonym
- 1,1-Dimethylethyl 1H-imidazole-1-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.20 g/mol | CAS Common Chemistry |
| 168.196 g/mol | RDKit | |
| 169.204 g/mol | chempirical lib | |
| 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 |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.120000000000005 Ų | RDKit |
| 44.12 Ų | RDKit | |
| LogP | 1.6663 | RDKit |
| Molar Refractivity | 43.85900000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 168.089877624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 168.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12N2O2.
