HuagongsheHuagongshe Chemistry Print Report · For research reference only
4-Chloroquinazoline
AKOS BBS-00004561 · 4-Chloro-quizoline · 4-Chloroquinozoline · 4-CHLORO-QUINAZOLINE · Quinazoline, 4-chloro- · 4-Chloroquinazoline 97%
Identifiers & Physical Properties
| CAS No. | 5190-68-1 |
|---|---|
| Molecular formula | C8H5ClN2 |
| Average molar mass | 164.59 g/mol |
| Monoisotopic mass | 164.01412584 g/mol |
| SMILES | Clc1ncnc2ccccc12 |
| InChIKey | GVRRXASZZAKBMN-UHFFFAOYSA-N |
| PubChem CID | 78864 |
| ChEMBL | CHEMBL2172707 |
| EC No. | 625-876-7 |
| DTXSID | DTXSID40199866 |
Chemical & Physical Properties
| XLogP | 1.9 |
|---|---|
| Topological polar surface area | 25.8 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 0 |
| Heavy atoms | 11 |
| Formal charge | 0 |
| Complexity | 140 |
| Melting point | 96-100 °C |
| Boiling point | 281.0±13.0 °C(Predicted) |
| Density | 1.349±0.06 g/cm3(Predicted) |
| Storage conditions | under inert gas (nitrogen or Argon) at 2-8°C |
| Solubility | MeOH |
| Physical state | Solid |
| pKa (acidity coefficient) | 0.83±0.30(Predicted) |
| Color | Off-White |
| InChI | InChI=1S/C8H5ClN2/c9-8-6-3-1-2-4-7(6)10-5-11-8/h1-5H |
| InChIKey | GVRRXASZZAKBMN-UHFFFAOYSA-N |
| SMILES | N1=C2C(C=CC=C2)=C(Cl)N=C1 |
| CAS DataBase Reference | 5190-68-1(CAS DataBase Reference) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS05,GHS06 |
| Signal word | Danger |
| GHS hazard statements | H301-H315-H318-H335 |
| GHS precautionary statements | P280-P301+P310+P330-P302+P352-P305+P351+P338+P310 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges |
| Hazard symbols | Xi,T |
| Risk statements (R) | 25-37/38-41 |
| Safety statements (S) | 26-39-45 |
| UN transport number | UN 2811 |
| Water hazard class (WGK) | 3 |
| Hazard class | IRRITANTAcute Tox. 3 OralEye Dam. 1Skin Irrit. 2STOT SE 3 |
| Customs code | 2933998090 |
| Storage class | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
Safety & Regulations
| GHS classification | DangerH301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (100%) |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges |
| Water hazard class (WGK) | 3 |
| UN transport number | UN 2811 |
| Customs code | 2933998090 |
| Risk statements (R) | 25-37/38-41 |
| Signal word | Danger |
| GHS pictogram | GHS05,GHS06 |
| Hazard symbols | Xi,T |
| Safety statements (S) | 26-39-45 |
| Hazard class | IRRITANTAcute Tox. 3 OralEye Dam. 1Skin Irrit. 2STOT SE 3 |
| 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 |
| GHS precautionary statements | P280-P301+P310+P330-P302+P352-P305+P351+P338+P310 |
Applications & Uses
Uses
4-Chloroquinazoline can be used to prepare agricultural fungicides.