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Benzyl 4-Nitrophenyl Carbonate
CAS: 13795-24-9 | C14H11NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13795-24-9
Molecular Formula:
C14H11NO5
Molecular Mass:
273.24 g/mol
Names and Synonyms:
Benzyl 4-Nitrophenyl Carbonate
Carbonic acid, 4-nitrophenyl phenylmethyl ester
Carbonic acid, benzyl p-nitrophenyl ester
Benzyl p-nitrophenyl carbonate
4-Nitrophenyl benzyl carbonate
p-Nitrophenyl benzyl carbonate
Benzyl 4-nitrophenyl carbonate
NSC 171047
Identifiers:
SMILES:
O=C(OCc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C14H11NO5/c16-14(19-10-11-4-2-1-3-5-11)20-13-8-6-12(7-9-13)15(17)18/h1-9H,10H2
Key Properties
Melting Point
78-79 °C
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 | 273.24 g/mol | CAS Common Chemistry |
| 273.24399999999997 g/mol | RDKit | |
| 273.06372245200004 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CC=C(C=C1)N(=O)=O)OCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H11NO5/c16-14(19-10-11-4-2-1-3-5-11)20-13-8-6-12(7-9-13)15(17)18/h1-9H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QIXRWIVDBZJDGD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78-79 °C | CAS Common Chemistry |
| Name | Benzyl 4-nitrophenyl carbonate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 78.67 Ų | RDKit |
| LogP | 3.3104000000000022 | RDKit |
| Molar Refractivity | 70.35140000000003 | RDKit |
