HuagongsheHuagongshe Chemistry Print Report · For research reference only
N,N-bis(2-chloroethyl)-p-toluenesulphonamide
N,N-BIS(2-CHLOROETHYL)-4-METHYLBENZENESULFONAMIDE · DK780 · NSC 49364 · LABOTEST-BB LT00455209 · N,N-Bis(2-chloroethyl) · Tolbutamide Impurity 13 · N-BIS(2-CHLOROETHYL)-P-TOLUENESULFONAMIDE · N,N-Bis(-chloroethyl)-p-toluenesulfonamide
Identifiers & Physical Properties
| CAS No. | 42137-88-2 |
|---|---|
| Molecular formula | C11H15Cl2NO2S |
| Average molar mass | 296.2 g/mol |
| Monoisotopic mass | 295.0200553 g/mol |
| SMILES | Cc1ccc(S(=O)(=O)N(CCCl)CCCl)cc1 |
| InChIKey | PTVBBIMKLOMGSY-UHFFFAOYSA-N |
| PubChem CID | 96039 |
| EC No. | 255-677-7 |
| DTXSID | DTXSID20194970 |
Chemical & Physical Properties
| XLogP | 2.6 |
|---|---|
| Topological polar surface area | 45.8 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 6 |
| Heavy atoms | 17 |
| Formal charge | 0 |
| Complexity | 302 |
| Melting point | 43-50 °C |
| Boiling point | 409.1±55.0 °C(Predicted) |
| Density | 1.2228 (rough estimate) |
| Refractive index | 1.6000 (estimate) |
| Storage conditions | Keep in dark place,Sealed in dry,Room Temperature |
| Solubility | soluble in Chloroform |
| Physical state | powder to crystal |
| pKa (acidity coefficient) | -8.48±0.70(Predicted) |
| Color | White to Light yellow |
| BRN | 2134258 |
| InChIKey | PTVBBIMKLOMGSY-UHFFFAOYSA-N |
| CAS DataBase Reference | 42137-88-2(CAS DataBase Reference) |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 24/25 |
| Customs code | 29350090 |
Safety & Regulations
| GHS classification | This chemical does not meet GHS hazard criteria for 2.2% (1 of 45) of reports.DangerH301 (84.4%): Toxic if swallowed [Danger Acute toxicity, oral]H315 (13.3%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (13.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (11.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 1 of 45 reports by companies.There are 3 notifications provided by 44 of 45 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (84.4%)Skin Irrit. 2 (13.3%)Eye Irrit. 2 (13.3%) |
| Customs code | 29350090 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 24/25 |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a |
Applications & Uses
Uses
N,N-Bis(2-chloroethyl)-p-toluenesulfonaMide can be used as an intermediate used in the process for preparation of Cetirizine (C281100).