HuagongsheHuagongshe Chemistry Print Report · For research reference only
2-Chloro-5-nitropyrimidin-4-amine
4-AMINO-2-CHLORO-5-NITROPYRIMIDINE · KML-51 · IFLAB-BB F1930-0037 · nitropyrimidin-1-(2-prop-2-enoxyethoxy)butane · 2-CHLORO-5-NITRO-4-PYRIMIDINAMINE · 2-Chloro-5-nitropirimidin-4-amine · 2-Chloro-5-nitropyrimidin-4-amine · 2-Chloro-5-nitropyrimidine-4-amine
Identifiers & Physical Properties
| CAS No. | 1920-66-7 |
|---|---|
| Molecular formula | C4H3ClN4O2 |
| Average molar mass | 174.54 g/mol |
| Monoisotopic mass | 173.99445302 g/mol |
| SMILES | Nc1nc(Cl)ncc1[N+](=O)[O-] |
| InChIKey | RZGOEIWDMVQJBQ-UHFFFAOYSA-N |
| PubChem CID | 74716 |
| EC No. | 217-648-7 |
| DTXSID | DTXSID00172756 |
Chemical & Physical Properties
| XLogP | 1.2 |
|---|---|
| Topological polar surface area | 97.6 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 5 |
| Rotatable bonds | 0 |
| Heavy atoms | 11 |
| Formal charge | 0 |
| Complexity | 161 |
| Melting point | 221-226 °C |
| Boiling point | 446.0±25.0 °C(Predicted) |
| Density | 1.712±0.06 g/cm3(Predicted) |
| Storage conditions | under inert gas (nitrogen or Argon) at 2–8 °C |
| pKa (acidity coefficient) | -1.22±0.10(Predicted) |
| Physical state | Solid |
| Appearance | Light yellow to yellow Solid |
| Solubility | Slightly soluble in water. |
| InChI | InChI=1S/C4H3ClN4O2/c5-4-7-1-2(9(10)11)3(6)8-4/h1H,(H2,6,7,8) |
| InChIKey | RZGOEIWDMVQJBQ-UHFFFAOYSA-N |
| SMILES | C1(Cl)=NC=C([N+]([O-])=O)C(N)=N1 |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07,GHS08 |
| Signal word | Danger |
| GHS hazard statements | H302-H315-H319-H334-H335 |
| GHS precautionary statements | P301+P312+P330-P302+P352-P305+P351+P338 |
| Target organs | Respiratory system |
| Hazard symbols | Xn |
| Risk statements (R) | 22-36/37/38-43 |
| Safety statements (S) | 26-36/37-36 |
| Water hazard class (WGK) | 3 |
| Customs code | 29335990 |
| Storage class | 11 - Combustible Solids |
| Hazard class | Acute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2STOT SE 3 |
Safety & Regulations
| GHS classification | DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Water hazard class (WGK) | 3 |
| Customs code | 29335990 |
| Risk statements (R) | 22-36/37/38-43 |
| Signal word | Danger |
| GHS pictogram | GHS07,GHS08 |
| Hazard symbols | Xn |
| Safety statements (S) | 26-36/37-36 |
| Storage class | 11 - Combustible Solids |
| Target organs | Respiratory system |
| GHS hazard statements | H302-H315-H319-H334-H335 |
| Hazard class | Acute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2STOT SE 3 |
| GHS precautionary statements | P301+P312+P330-P302+P352-P305+P351+P338 |
Applications & Uses
Uses
It is an important raw material and intermediate used in organic synthesis agrochemical, pharmaceutical and dyestuff field.