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Molecule
4-Nitrophenyl 2-(Trimethylsilyl)Ethyl Carbonate
CAS: 80149-80-0 · C12H17NO5Si
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 80149-80-0
- Molecular Formula
- C12H17NO5Si
- Molecular Mass
- 283.36 g/mol
Identifiers
CAS Registry Number
80149-80-0
SMILES
C[Si](C)(C)CCOC(=O)Oc1ccc([N+](=O)[O-])cc1
InChI Key
ZAQWGGKIMQIVGM-UHFFFAOYSA-N
InChI
InChI=1S/C12H17NO5Si/c1-19(2,3)9-8-17-12(14)18-11-6-4-10(5-7-11)13(15)16/h4-7H,8-9H2,1-3H3
Names and Synonyms
- 4-Nitrophenyl 2-(Trimethylsilyl)Ethyl Carbonate Synonym
- Carbonic acid, 4-nitrophenyl 2-(trimethylsilyl)ethyl ester Synonym
- 4-Nitrophenyl 2-(trimethylsilyl)ethyl carbonate Synonym
- 2-(Trimethylsilyl)ethyl p-nitrophenyl carbonate Synonym
- 2-(Trimethylsilyl)ethyl 4-nitrophenyl carbonate Synonym
- 4-Nitrophenyl 2-trimethylsilylethyl carbonate Synonym
- 2-(Trimethylsilanyl)ethyl 4-nitrophenyl carbonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 283.36 g/mol | CAS Common Chemistry |
| 283.356 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CC=C(C=C1)N(=O)=O)OCC[Si](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H17NO5Si/c1-19(2,3)9-8-17-12(14)18-11-6-4-10(5-7-11)13(15)16/h4-7H,8-9H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZAQWGGKIMQIVGM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 35 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 4-Nitrophenyl 2-(trimethylsilyl)ethyl carbonate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.67 Ų | RDKit |
| 73.83 Ų | chempirical lib | |
| LogP | 3.448400000000002 | RDKit |
| 3.4484 | RDKit | |
| Molar Refractivity | 73.22540000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 283.08759917400005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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|---|
200 ppm
180
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| 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.
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MW = 283.36 g/mol. Edit any field — others recompute live.
