Back to Search
2-Amino-4-(P-Nitrophenyl)Thiazole
CAS: 2104-09-8 | C9H7N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2104-09-8
Molecular Formula:
C9H7N3O2S
Molecular Mass:
221.24 g/mol
Names and Synonyms:
2-Amino-4-(P-Nitrophenyl)Thiazole
2-Thiazolamine, 4-(4-nitrophenyl)-
Thiazole, 2-amino-4-(p-nitrophenyl)-
4-(4-Nitrophenyl)-2-thiazolamine
2-Amino-4-(p-nitrophenyl)thiazole
4-(4-Nitrophenyl)thiazol-2-amine
2-Amino-4-(4-nitrophenyl)thiazole
4-(4-Nitrophenyl)-1,3-thiazol-2-amine
2-Amino-4-(4′-nitrophenyl)-1,3-thiazole
Identifiers:
SMILES:
N=c1[nH]c(-c2ccc([N+](=O)[O-])cc2)cs1
InChI:
InChI=1S/C9H7N3O2S/c10-9-11-8(5-15-9)6-1-3-7(4-2-6)12(13)14/h1-5H,(H2,10,11)
Key Properties
Melting Point
285-286 °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 | 221.24 g/mol | CAS Common Chemistry |
| 221.241 g/mol | RDKit | |
| 221.025897464 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC(=CC1)C=2N=C(SC2)N | CAS Common Chemistry |
| InChI | InChI=1S/C9H7N3O2S/c10-9-11-8(5-15-9)6-1-3-7(4-2-6)12(13)14/h1-5H,(H2,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=RIKJWJIWXCUKQV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 285-286 °C | CAS Common Chemistry |
| Name | 2-Amino-4-(p-nitrophenyl)thiazole | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 82.78 Ų | RDKit |
| LogP | 2.13087 | RDKit |
| Molar Refractivity | 56.61480000000002 | RDKit |
