HuagongsheHuagongshe Chemistry Print Report · For research reference only
3,4,5-Trifluorobenzoyl chloride
SKL1228 · Lasmiditan Impurity 50 · 3,4,5-Trifluorobenzoyl chloride · Benzoyl chloride,3,4,5-trifluoro- · 3,4,5-Trifluorobenzoyl chloride 97% · Benzoyl chloride, 3,4,5-trifluoro- (9CI)
Identifiers & Physical Properties
| CAS No. | 177787-26-7 |
|---|---|
| Molecular formula | C7H2ClF3O |
| Average molar mass | 194.54 g/mol |
| Monoisotopic mass | 193.9746269 g/mol |
| SMILES | O=C(Cl)c1cc(F)c(F)c(F)c1 |
| InChIKey | YRUNCQNKZIQTEO-UHFFFAOYSA-N |
| PubChem CID | 2777023 |
| EC No. | 623-691-6 |
| DTXSID | DTXSID60938991 |
Chemical & Physical Properties
| XLogP | 2.7 |
|---|---|
| Topological polar surface area | 17.1 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 1 |
| Heavy atoms | 12 |
| Formal charge | 0 |
| Complexity | 175 |
| Melting point | 122-123℃ |
| Boiling point | 173-174 °C (lit.) |
| Density | 1.4850 g/mL at 25 °C (lit.) |
| Refractive index | n20/D 1.4900(lit.) |
| Flash point | 154 °F |
| Storage conditions | Inert atmosphere,Room Temperature |
| Physical state | liquid |
| Color | Clear, faint yellow |
| Sensitivity | Lachrymatory |
| InChI | 1S/C7H2ClF3O/c8-7(12)3-1-4(9)6(11)5(10)2-3/h1-2H |
| InChIKey | YRUNCQNKZIQTEO-UHFFFAOYSA-N |
| SMILES | Fc1cc(cc(F)c1F)C(Cl)=O |
| CAS DataBase Reference | 177787-26-7(CAS DataBase Reference) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS05 |
| Signal word | Danger |
| GHS hazard statements | H314 |
| GHS precautionary statements | P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405 |
| Personal protective equipment (PPE) | Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter |
| Hazard symbols | C |
| Risk statements (R) | 34 |
| Safety statements (S) | 26-27-36/37/39-45 |
| UN transport number | UN 3265 8/PG 2 |
| Water hazard class (WGK) | 3 |
| Hazard Note | Corrosive/Lachrymatory |
| Hazard class | 8Skin Corr. 1B |
| Packing group | II |
| Customs code | 2916399090 |
| Storage class | 8A - Combustible corrosive hazardous materials |
| Limited quantities | 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml) |
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 45 reports by companies from 3 notifications to the ECHA C&L Inventory.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 | Skin Corr. 1B (100%)Eye Dam. 1 (100%)Skin Corr. 1 (100%) |
| Personal protective equipment (PPE) | Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter |
| Water hazard class (WGK) | 3 |
| UN transport number | UN 3265 8/PG 2 |
| Customs code | 2916399090 |
| Risk statements (R) | 34 |
| Signal word | Danger |
| GHS pictogram | GHS05 |
| Hazard symbols | C |
| hazard_note | Corrosive/Lachrymatory |
| Safety statements (S) | 26-27-36/37/39-45 |
| Hazard class | 8Skin Corr. 1B |
| Storage class | 8A - Combustible corrosive hazardous materials |
| Packing group | II |
| GHS hazard statements | H314 |
| Limited quantities | 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml) |
| GHS precautionary statements | P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405 |
Applications & Uses
Uses
3,4,5-Trifluorobenzoyl chloride may be used as one of the reactant to synthesize 3,4,5-trifluoro-N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-N-pyridin-2-ylbenzamide.