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Molecule
2,4-Dichloro-5-Iodopyrimidine
CAS: 13544-44-0 · C4HCl2IN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13544-44-0
- Molecular Formula
- C4HCl2IN2
- Molecular Mass
- 274.88 g/mol
Identifiers
CAS Registry Number
13544-44-0
SMILES
Clc1ncc(I)c(Cl)n1
InChI Key
RGJNPJRAXMSHKN-UHFFFAOYSA-N
InChI
InChI=1S/C4HCl2IN2/c5-3-2(7)1-8-4(6)9-3/h1H
Names and Synonyms
- 2,4-Dichloro-5-Iodopyrimidine Synonym
- Pyrimidine, 2,4-dichloro-5-iodo- Synonym
- 2,4-Dichloro-5-iodopyrimidine Synonym
- 5-Iodo-2,4-dichloropyrimidine Synonym
- NSC 97872 Synonym
- 2,4-Chloro-5-iodopyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.88 g/mol | CAS Common Chemistry |
| 274.876 g/mol | RDKit | |
| 274.87 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=NC=C(I)C(Cl)=N1 | CAS Common Chemistry |
| InChI | InChI=1S/C4HCl2IN2/c5-3-2(7)1-8-4(6)9-3/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=RGJNPJRAXMSHKN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 71-72 °C | CAS Common Chemistry |
| Name | 2,4-Dichloro-5-iodopyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 2.388 | RDKit |
| Molar Refractivity | 44.769000000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 273.8561513920001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 274.88 g/mol. Edit any field — others recompute live.
