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4-Nitrophenyl 5-Thiazolylmethyl Carbonate
CAS: 144163-97-3 | C11H8N2O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
144163-97-3
Molecular Formula:
C11H8N2O5S
Molecular Mass:
280.26 g/mol
Names and Synonyms:
4-Nitrophenyl 5-Thiazolylmethyl Carbonate
Carbonic acid, 4-nitrophenyl 5-thiazolylmethyl ester
4-Nitrophenyl 5-thiazolylmethyl carbonate
(4-Nitrophenyl) thiazol-5-ylmethyl carbonate
Identifiers:
SMILES:
O=C(OCc1cncs1)Oc1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C11H8N2O5S/c14-11(17-6-10-5-12-7-19-10)18-9-3-1-8(2-4-9)13(15)16/h1-5,7H,6H2
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 | 280.26 g/mol | CAS Common Chemistry |
| 280.26099999999997 g/mol | RDKit | |
| 280.015392356 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CC=C(C=C1)N(=O)=O)OCC=2SC=NC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H8N2O5S/c14-11(17-6-10-5-12-7-19-10)18-9-3-1-8(2-4-9)13(15)16/h1-5,7H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FTEKBGGQRNJIPQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Nitrophenyl 5-thiazolylmethyl carbonate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 91.56 Ų | RDKit |
| LogP | 2.7669000000000006 | RDKit |
| Molar Refractivity | 66.02340000000001 | RDKit |
