HuagongsheHuagongshe Chemistry Print Report · For research reference only
Benzoic acid, 2-(chlorosulfonyl)-, methyl ester
CBC · thyl 2-(chlorosulfon · Methly 2-chlorosulfonylbenzoate · 2-Chlorosulfonyl methyl benzoate · Methyl 2-(chorosulfonyl)benzoate · METHYL 2-(CHLOROSULFONYL)BENZOATE · METHYL-O-(CHLOROSULFONYL)BENZOATE · Methyl 2-(chlorosulphonyl)benzoate
Identifiers & Physical Properties
| CAS No. | 26638-43-7 |
|---|---|
| Molecular formula | C8H7ClO4S |
| Average molar mass | 234.66 g/mol |
| Monoisotopic mass | 233.97535738 g/mol |
| SMILES | COC(=O)c1ccccc1S(=O)(=O)Cl |
| InChIKey | HUNUAFNLLYVTQD-UHFFFAOYSA-N |
| PubChem CID | 117830 |
| EC No. | 631-087-9 |
| DTXSID | DTXSID4067228 |
Chemical & Physical Properties
| XLogP | 1.8 |
|---|---|
| Topological polar surface area | 68.8 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 3 |
| Heavy atoms | 14 |
| Formal charge | 0 |
| Complexity | 306 |
| Melting point | 62-63 °C |
| Boiling point | 344.8±25.0 °C(Predicted) |
| Density | 1.4452 (estimate) |
| Storage conditions | Inert atmosphere,2-8°C |
| Physical state | Crystalline Powder or Chunks |
| Color | White to beige or pink |
| Solubility | reacts |
| Sensitivity | Moisture Sensitive |
| InChI | InChI=1S/C8H7ClO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3 |
| InChIKey | HUNUAFNLLYVTQD-UHFFFAOYSA-N |
| SMILES | C(OC)(=O)C1=CC=CC=C1S(Cl)(=O)=O |
| CAS DataBase Reference | 26638-43-7(CAS DataBase Reference) |
| NCI Dictionary of Cancer Terms | CBC |
| FDA UNII | C6HZM8X6PK |
| EPA Substance Registry System | Benzoic acid, 2-(chlorosulfonyl)-, methyl ester (26638-43-7) |
| GHS pictogram | GHS05 |
| Signal word | Danger |
| GHS hazard statements | H314-H318 |
| GHS precautionary statements | P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a |
| Hazard symbols | C |
| Risk statements (R) | 34-29-14 |
| Safety statements (S) | 45-36/37/39-30-26-22 |
| UN transport number | 3261 |
| Hazard Note | Corrosive |
| TSCA inventory status | TSCA listed |
| Hazard class | 8 |
| Packing group | III |
| Customs code | 29163990 |
| Limited quantities | 5.0 kg (11 lbs) (solid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L) |
Safety & Regulations
| GHS classification | DangerH314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatory information | PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance. |
| Hazard Classes and Categories | Skin Corr. 1B (100%) |
| TSCA inventory status | TSCA listed |
| UN transport number | 3261 |
| Customs code | 29163990 |
| Risk statements (R) | 34-29-14 |
| Signal word | Danger |
| GHS pictogram | GHS05 |
| Hazard symbols | C |
| hazard_note | Corrosive |
| Safety statements (S) | 45-36/37/39-30-26-22 |
| Hazard class | 8 |
| Packing group | III |
| GHS hazard statements | H314-H318 |
| Limited quantities | 5.0 kg (11 lbs) (solid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L) |
| GHS precautionary statements | P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a |
Applications & Uses
Uses
Methyl 2-(chlorosulfonyl)benzoate can be used as intermediates in pharmaceuticals, saccharin, dyes, & pigments.