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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
Names and Synonyms:
4-(1-Bromoethyl)-6-Chloro-5-Fluoropyrimidine
Pyrimidine, 4-(1-bromoethyl)-6-chloro-5-fluoro-
4-(1-Bromoethyl)-6-chloro-5-fluoropyrimidine
Identifiers:
SMILES:
CC(Br)c1ncnc(Cl)c1F
InChI:
InChI=1S/C6H5BrClFN2/c1-3(7)5-4(9)6(8)11-2-10-5/h2-3H,1H3
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 | 239.48 g/mol | CAS Common Chemistry |
| 239.475 g/mol | RDKit | |
| 237.93086616 g/mol | RDKit | |
| 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 |
| LogP | 2.7250000000000005 | RDKit |
| Molar Refractivity | 44.342000000000006 | RDKit |
