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Molecule
4-Chloro-2-(Methylsulfonyl)Pyrimidine
CAS: 97229-11-3 · C5H5ClN2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 97229-11-3
- Molecular Formula
- C5H5ClN2O2S
- Molecular Mass
- 192.63 g/mol
Identifiers
CAS Registry Number
97229-11-3
SMILES
CS(=O)(=O)c1nccc(Cl)n1
InChI Key
BWVZLXTZQHILRC-UHFFFAOYSA-N
InChI
InChI=1S/C5H5ClN2O2S/c1-11(9,10)5-7-3-2-4(6)8-5/h2-3H,1H3
Names and Synonyms
- 4-Chloro-2-(Methylsulfonyl)Pyrimidine Systematic Name
- Pyrimidine, 4-chloro-2-(methylsulfonyl)- Synonym
- 4-Chloro-2-(methylsulfonyl)pyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.63 g/mol | CAS Common Chemistry |
| 192.627 g/mol | RDKit | |
| 192.617 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C1=NC=CC(Cl)=N1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H5ClN2O2S/c1-11(9,10)5-7-3-2-4(6)8-5/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BWVZLXTZQHILRC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88-89 °C | CAS Common Chemistry |
| Name | 4-Chloro-2-(methylsulfonyl)pyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 59.92 Ų | RDKit |
| LogP | 0.5335000000000001 | RDKit |
| 0.5335 | RDKit | |
| Molar Refractivity | 40.151800000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 191.97602608 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 192.63 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5ClN2O2S.
