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Molecule
2-Amino-4-(P-Nitrophenyl)Thiazole
CAS: 2104-09-8 · C9H7N3O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2104-09-8
- Molecular Formula
- C9H7N3O2S
- Molecular Mass
- 221.24 g/mol
Identifiers
CAS Registry Number
2104-09-8
SMILES
N=c1[nH]c(-c2ccc([N+](=O)[O-])cc2)cs1
InChI Key
RIKJWJIWXCUKQV-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-Amino-4-(P-Nitrophenyl)Thiazole Synonym
- 2-Thiazolamine, 4-(4-nitrophenyl)- Synonym
- Thiazole, 2-amino-4-(p-nitrophenyl)- Synonym
- 4-(4-Nitrophenyl)-2-thiazolamine Synonym
- 2-Amino-4-(p-nitrophenyl)thiazole Synonym
- 4-(4-Nitrophenyl)thiazol-2-amine Synonym
- 2-Amino-4-(4-nitrophenyl)thiazole Synonym
- 4-(4-Nitrophenyl)-1,3-thiazol-2-amine Synonym
- 2-Amino-4-(4′-nitrophenyl)-1,3-thiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.24 g/mol | CAS Common Chemistry |
| 221.241 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 |
| 2.1309 | RDKit | |
| Molar Refractivity | 56.61480000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 221.025897464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 221.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7N3O2S.
