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5-(4-Bromophenyl)-4,6-Dichloropyrimidine
CAS: 146533-41-7 | C10H5BrCl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
146533-41-7
Molecular Formula:
C10H5BrCl2N2
Molecular Mass:
303.97 g/mol
Names and Synonyms:
5-(4-Bromophenyl)-4,6-Dichloropyrimidine
Pyrimidine, 5-(4-bromophenyl)-4,6-dichloro-
5-(4-Bromophenyl)-4,6-dichloropyrimidine
4,6-Dichloro-5-(4-bromophenyl)pyrimidine
Identifiers:
SMILES:
Clc1ncnc(Cl)c1-c1ccc(Br)cc1
InChI:
InChI=1S/C10H5BrCl2N2/c11-7-3-1-6(2-4-7)8-9(12)14-5-15-10(8)13/h1-5H
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 | 303.97 g/mol | CAS Common Chemistry |
| 303.97400000000005 g/mol | RDKit | |
| 301.90131562 g/mol | RDKit | |
| Canonical SMILES | ClC=1N=CN=C(Cl)C1C2=CC=C(Br)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H5BrCl2N2/c11-7-3-1-6(2-4-7)8-9(12)14-5-15-10(8)13/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=WEEFLZORZXLIJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-(4-Bromophenyl)-4,6-dichloropyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| LogP | 4.212900000000001 | RDKit |
| Molar Refractivity | 65.18800000000002 | RDKit |
