HuagongsheHuagongshe Chemistry Print Report · For research reference only
2-(4-Chloro-3-(chlorosulphonyl)benzoyl)benzoic acid
Chlortalidone Impurity 5 · Chlortalidone Impurity 15 · 3-Chlorosulfonyl-4-chlorobenzoylbenzoic Acid · 2-(4-CHLOR-3-CHLORSULFONYLBENZOYL) BENZOIC ACID · 2-(4-Chloro-3-(chlorosulfonyl)benzoyl)benzoicaci · 2-(4-CHLORO-3-CHLOROSULFONYL BENZOYL)BENZOIC ACID · 2-[4-chloro-3-(chlorosulphonyl)benzoyl]benzoic acid · Benzoic acid,2-[4-chloro-3-(chlorosulfonyl)benzoyl]-
Identifiers & Physical Properties
| CAS No. | 68592-12-1 |
|---|---|
| Molecular formula | C14H8Cl2O5S |
| Average molar mass | 359.2 g/mol |
| Monoisotopic mass | 357.94694972 g/mol |
| SMILES | O=C(O)c1ccccc1C(=O)c1ccc(Cl)c(S(=O)(=O)Cl)c1 |
| InChIKey | PYSORILUZXWKON-UHFFFAOYSA-N |
| PubChem CID | 3017868 |
| EC No. | 271-616-7 |
| DTXSID | DTXSID20988270 |
Chemical & Physical Properties
| XLogP | 3.4 |
|---|---|
| Topological polar surface area | 96.9 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 5 |
| Rotatable bonds | 4 |
| Heavy atoms | 22 |
| Formal charge | 0 |
| Complexity | 542 |
| Melting point | 178-182 °C |
| Boiling point | 584.5±50.0 °C(Predicted) |
| Density | 1.570±0.06 g/cm3(Predicted) |
| Vapor pressure | 0Pa at 25℃ |
| Storage conditions | 2-8°C |
| pKa (acidity coefficient) | 3.16±0.36(Predicted) |
| Solubility | 1.209mg/L at 25℃ |
| LogP (partition coefficient) | 4.28 |
| GHS pictogram | GHS05 |
| Signal word | Danger |
| GHS hazard statements | H314 |
| GHS precautionary statements | P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501 |
| REACH registrations | Active |
Safety & Regulations
| GHS classification | DangerH314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 6 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatory information | REACH registered substance: 2-[4-chloro-3-(chlorosulphonyl)benzoyl]benzoic acid (EC: 271-616-7) |
| Hazard Classes and Categories | Skin Corr. 1B (100%) |
| Signal word | Danger |
| GHS pictogram | GHS05 |
| GHS hazard statements | H314 |
| REACH registrations | Active |
| GHS precautionary statements | P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501 |
Applications & Uses
Uses
2-[4-Chloro-3-(chlorosulfonyl)benzoyl]-benzoic Acid is a useful synthetic intermediate.