Back to Search
Molecule
2-(Tert-Butoxycarbonyloxyimino)-2-Phenylacetonitrile
CAS: 58632-95-4 · C13H14N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 58632-95-4
- Molecular Formula
- C13H14N2O3
- Molecular Mass
- 246.27 g/mol
Identifiers
CAS Registry Number
58632-95-4
SMILES
CC(C)(C)OC(=O)ON=C(C#N)c1ccccc1
InChI Key
QQWYQAQQADNEIC-UHFFFAOYSA-N
InChI
InChI=1S/C13H14N2O3/c1-13(2,3)17-12(16)18-15-11(9-14)10-7-5-4-6-8-10/h4-8H,1-3H3
Names and Synonyms
- 2-(Tert-Butoxycarbonyloxyimino)-2-Phenylacetonitrile Systematic Name
- Carbonic acid, (cyanophenylmethylene)azanyl 1,1-dimethylethyl ester Synonym
- Benzeneacetonitrile, α-[[[(1,1-dimethylethoxy)carbonyl]oxy]imino]- Synonym
- 2-(tert-Butoxycarbonyloxyimino)-2-phenylacetonitrile Synonym
- 2-(tert-Butyloxycarbonyloxyimino)-2-phenylacetonitrile Synonym
- Boc-ON Synonym
- NSC 328381 Synonym
- 2-(tert.-Butoxycarbonyloxyimino)phenylacetonitrile Synonym
- 2-(tert-Butoxycarbonyloximino)-2-phenylacetonitrile Synonym
- 2-(Boc-oxyimino)-2-phenylacetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.27 g/mol | CAS Common Chemistry |
| 246.266 g/mol | RDKit | |
| Canonical SMILES | N#CC(=NOC(=O)OC(C)(C)C)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H14N2O3/c1-13(2,3)17-12(16)18-15-11(9-14)10-7-5-4-6-8-10/h4-8H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QQWYQAQQADNEIC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82-84 °C | CAS Common Chemistry |
| Name | 2-(tert-Butoxycarbonyloxyimino)-2-phenylacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 71.68 Ų | RDKit |
| LogP | 2.8659800000000013 | RDKit |
| 2.866 | RDKit | |
| Molar Refractivity | 65.91100000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 246.100442308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 246.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H14N2O3.
