HuagongsheHuagongshe Chemistry Print Report · For research reference only
Hexyl p-Toluenesulfonate
P-TOLUENESULFONIC ACID HEXYL ESTER · Dabigatran Impurity 123 · HEXYL P-TOLUENESULFONATE · Toluenesulfonicacidhexylester · Hexyl 4-methylbenzenesulfonate · Dabigatran Etexilate Impurity 92 · Hexyl p-Toluenesulfonate, ≥ 98.0% · benzo[g][2,1,3]benzoselenadiazole
Identifiers & Physical Properties
| CAS No. | 3839-35-8 |
|---|---|
| Molecular formula | C13H20O3S |
| Average molar mass | 256.36 g/mol |
| Monoisotopic mass | 256.1133155 g/mol |
| SMILES | CCCCCCOS(=O)(=O)c1ccc(C)cc1 |
| InChIKey | IVQOVYWBHRSGJI-UHFFFAOYSA-N |
| PubChem CID | 220448 |
| EC No. | 112-719-8 |
| DTXSID | DTXSID10277625 |
Chemical & Physical Properties
| XLogP | 3.8 |
|---|---|
| Topological polar surface area | 51.8 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 7 |
| Heavy atoms | 17 |
| Formal charge | 0 |
| Complexity | 284 |
| Boiling point | 197 °C / 2mmHg |
| Density | 1,09 g/cm3 |
| Refractive index | 1.4980 to 1.5010 |
| Storage conditions | Storage temp. 2-8°C |
| Physical state | clear liquid |
| Color | Colorless to Light yellow to Light orange |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501 |
| Customs code | 2904.10.3700 |
Safety & Regulations
| GHS classification | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Customs code | 2904.10.3700 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501 |
Applications & Uses
Uses
Hexyl p-Toluenesulfonate is a reactant in the synthesis of 7-bromo-5-(2''-chlorophenyl)-3-hydroxy-1-methyl-1,2-dihydro-3H-1,4-benzodiazepin-2-one 1 and 7-bromo-5-(2''-chloro)phenyl-1-hexyl-1,2,4,5-tetrahydro-3H-1,4-benzodiazepin-2,3-dione. Also, it is used to synthesize carbazates.