HuagongsheHuagongshe Chemistry Print Report · For research reference only
4-Amino-5-bromo-2-chloropyrimidine
5-Bromo-2-chloropyrimidin-4-amine · CAS:205672-25-9 · 4-Amino-5-bromo-2-chloropyrimidin · 5-BroMo-2-chloro-4-pyriMidinaMine · 4-AMINO-5-BROMO-2-CHLOROPYRIMIDINE · 4-Pyrimidinamine, 5-bromo-2-chloro- · 5-BroMo-2-chloro-pyriMidin-4-ylaMine · 4-AMINO-5-BROMO-2-CHLOROPYRIMIDINE, 95+%
Identifiers & Physical Properties
| CAS No. | 205672-25-9 |
|---|---|
| Molecular formula | C4H3BrClN3 |
| Average molar mass | 208.44 g/mol |
| Monoisotopic mass | 206.91988688 g/mol |
| SMILES | Nc1nc(Cl)ncc1Br |
| InChIKey | QOWALNIZDHZTSM-UHFFFAOYSA-N |
| PubChem CID | 2763293 |
| EC No. | 639-424-1 |
| DTXSID | DTXSID00376878 |
Chemical & Physical Properties
| XLogP | 1.5 |
|---|---|
| Topological polar surface area | 51.8 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 0 |
| Heavy atoms | 9 |
| Formal charge | 0 |
| Complexity | 102 |
| Melting point | 187-188 °C(Solv: acetonitrile (75-05-8)) |
| Boiling point | 369.8±22.0 °C(Predicted) |
| Density | 1.960±0.06 g/cm3(Predicted) |
| Storage conditions | under inert gas (nitrogen or Argon) at 2–8 °C |
| pKa (acidity coefficient) | 0.68±0.10(Predicted) |
| Physical state | Liquid |
| Color | Clear brown to purple |
| Solubility | Slightly soluble in water. |
| InChI | InChI=1S/C4H3BrClN3/c5-2-1-8-4(6)9-3(2)7/h1H,(H2,7,8,9) |
| InChIKey | QOWALNIZDHZTSM-UHFFFAOYSA-N |
| SMILES | C1(Cl)=NC=C(Br)C(N)=N1 |
| UNSPSC Code | 12352200 |
| GHS pictogram | GHS05,GHS06 |
| Signal word | Danger |
| GHS hazard statements | H301-H315-H318-H335 |
| GHS precautionary statements | P261-P264-P280-P301+P310-P302+P352-P305+P351+P338 |
| Target organs | Respiratory system |
| Hazard symbols | Xi,Xn |
| Risk statements (R) | 22-37/38-41-36/37/38 |
| Safety statements (S) | 26-39-36/37/39 |
| UN transport number | UN2811 |
| Water hazard class (WGK) | WGK 3 |
| Customs code | 29335990 |
| Storage class | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| Hazard class | Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2STOT SE 3 |
Safety & Regulations
| GHS classification | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Water hazard class (WGK) | WGK 3 |
| UN transport number | UN2811 |
| Customs code | 29335990 |
| Risk statements (R) | 22-37/38-41-36/37/38 |
| Signal word | Danger |
| GHS pictogram | GHS05,GHS06 |
| Hazard symbols | Xi,Xn |
| Safety statements (S) | 26-39-36/37/39 |
| Storage class | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| Target organs | Respiratory system |
| GHS hazard statements | H301-H315-H318-H335 |
| Hazard class | Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2STOT SE 3 |
| GHS precautionary statements | P261-P264-P280-P301+P310-P302+P352-P305+P351+P338 |
Applications & Uses
Uses
4-Amino-5-bromo-2-chloropyrimidine is a useful research chemical, an intermediate in the synthesis of pyrimidine Schiff bases with antibacterial, antioxidant, anti-inflammatory and antifungal properties.
Uses
4-Amino-5-bromo-2-chloropyrimidine is an important raw material and intermediate used in organic synthesis, pharmaceuticals and agrochemicals.