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Molecule
4-Nitrophenyl 5-Thiazolylmethyl Carbonate
CAS: 144163-97-3 · C11H8N2O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 144163-97-3
- Molecular Formula
- C11H8N2O5S
- Molecular Mass
- 280.26 g/mol
Identifiers
CAS Registry Number
144163-97-3
SMILES
O=C(OCc1cncs1)Oc1ccc([N+](=O)[O-])cc1
InChI Key
FTEKBGGQRNJIPQ-UHFFFAOYSA-N
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
Names and Synonyms
- 4-Nitrophenyl 5-Thiazolylmethyl Carbonate Systematic Name
- Carbonic acid, 4-nitrophenyl 5-thiazolylmethyl ester Synonym
- 4-Nitrophenyl 5-thiazolylmethyl carbonate Synonym
- (4-Nitrophenyl) thiazol-5-ylmethyl carbonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.26 g/mol | CAS Common Chemistry |
| 280.26099999999997 g/mol | RDKit | |
| 280.261 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 |
| 85.86 Ų | chempirical lib | |
| LogP | 2.7669000000000006 | RDKit |
| 2.7669 | RDKit | |
| Molar Refractivity | 66.02340000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| Exact Mass | 280.015392356 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
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40
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.
External Resources
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MW = 280.26 g/mol. Edit any field — others recompute live.
