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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
Names and Synonyms:
2-(Tert-Butoxycarbonyloxyimino)-2-Phenylacetonitrile
Carbonic acid, (cyanophenylmethylene)azanyl 1,1-dimethylethyl ester
Benzeneacetonitrile, α-[[[(1,1-dimethylethoxy)carbonyl]oxy]imino]-
2-(tert-Butoxycarbonyloxyimino)-2-phenylacetonitrile
2-(tert-Butyloxycarbonyloxyimino)-2-phenylacetonitrile
Boc-ON
NSC 328381
2-(tert.-Butoxycarbonyloxyimino)phenylacetonitrile
2-(tert-Butoxycarbonyloximino)-2-phenylacetonitrile
2-(Boc-oxyimino)-2-phenylacetonitrile
Identifiers:
SMILES:
CC(C)(C)OC(=O)ON=C(C#N)c1ccccc1
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
Key Properties
Melting Point
82-84 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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
160
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.27 g/mol | CAS Common Chemistry |
| 246.266 g/mol | RDKit | |
| 246.100442308 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 |
| Molar Refractivity | 65.91100000000003 | RDKit |
