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1-(4-Nitrophenyl)-1,2,3-Propanetriol
CAS: 2207-68-3 | C9H11NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2207-68-3
Molecular Formula:
C9H11NO5
Molecular Mass:
213.19 g/mol
Names and Synonyms:
1-(4-Nitrophenyl)-1,2,3-Propanetriol
1,2,3-Propanetriol, 1-(4-nitrophenyl)-
1,2,3-Propanetriol, 1-(p-nitrophenyl)-
1-(4-Nitrophenyl)-1,2,3-propanetriol
PNPG
1-(p-Nitrophenyl)-1,2,3-propanetriol
1-(4-Nitrophenyl)glycerol
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(C(O)C(O)CO)cc1
InChI:
InChI=1S/C9H11NO5/c11-5-8(12)9(13)6-1-3-7(4-2-6)10(14)15/h1-4,8-9,11-13H,5H2
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 | 213.19 g/mol | CAS Common Chemistry |
| 213.189 g/mol | RDKit | |
| 213.063722452 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)C(O)C(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO5/c11-5-8(12)9(13)6-1-3-7(4-2-6)10(14)15/h1-4,8-9,11-13H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IUZVZBIQZKBWCC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(4-Nitrophenyl)-1,2,3-propanetriol | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 103.83000000000001 Ų | RDKit |
| LogP | -0.01860000000000006 | RDKit |
| Molar Refractivity | 51.14880000000003 | RDKit |
