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Molecule
4-(1-Bromoethyl)-6-Chloro-5-Fluoropyrimidine
CAS: 188416-28-6 · C6H5BrClFN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 188416-28-6
- Molecular Formula
- C6H5BrClFN2
- Molecular Mass
- 239.48 g/mol
Identifiers
CAS Registry Number
188416-28-6
SMILES
CC(Br)c1ncnc(Cl)c1F
InChI Key
AAESVRBYUDTWKH-UHFFFAOYSA-N
InChI
InChI=1S/C6H5BrClFN2/c1-3(7)5-4(9)6(8)11-2-10-5/h2-3H,1H3
Names and Synonyms
- 4-(1-Bromoethyl)-6-Chloro-5-Fluoropyrimidine Systematic Name
- Pyrimidine, 4-(1-bromoethyl)-6-chloro-5-fluoro- Synonym
- 4-(1-Bromoethyl)-6-chloro-5-fluoropyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.48 g/mol | CAS Common Chemistry |
| 239.475 g/mol | RDKit | |
| 239.472 g/mol | chempirical lib | |
| Canonical SMILES | FC=1C(Cl)=NC=NC1C(Br)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H5BrClFN2/c1-3(7)5-4(9)6(8)11-2-10-5/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AAESVRBYUDTWKH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(1-Bromoethyl)-6-chloro-5-fluoropyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 2.7250000000000005 | RDKit |
| 2.725 | RDKit | |
| Molar Refractivity | 44.342000000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 237.93086616 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
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.
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MW = 239.48 g/mol. Edit any field — others recompute live.
