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2-(Chloromethyl)-4-(4-Nitrophenyl)Thiazole
CAS: 89250-26-0 | C10H7ClN2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
89250-26-0
Molecular Formula:
C10H7ClN2O2S
Molecular Mass:
254.70 g/mol
Names and Synonyms:
2-(Chloromethyl)-4-(4-Nitrophenyl)Thiazole
Thiazole, 2-(chloromethyl)-4-(4-nitrophenyl)-
Thiazole, 2-(chloromethyl)-4-(p-nitrophenyl)-
2-(Chloromethyl)-4-(4-nitrophenyl)thiazole
2-(Chloromethyl)-4-(4-nitrophenyl)-1,3-thiazole
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(-c2csc(CCl)n2)cc1
InChI:
InChI=1S/C10H7ClN2O2S/c11-5-10-12-9(6-16-10)7-1-3-8(4-2-7)13(14)15/h1-4,6H,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 | 254.70 g/mol | CAS Common Chemistry |
| 254.69799999999998 g/mol | RDKit | |
| 253.991676144 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC(=CC1)C=2N=C(SC2)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C10H7ClN2O2S/c11-5-10-12-9(6-16-10)7-1-3-8(4-2-7)13(14)15/h1-4,6H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LEBRGKZHLICZCZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Chloromethyl)-4-(4-nitrophenyl)thiazole | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 56.03 Ų | RDKit |
| LogP | 3.4571000000000014 | RDKit |
| Molar Refractivity | 63.76140000000002 | RDKit |
