HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-(Trifluormethyl)phenylessigsure
2-(TRIFLUOROMETHYL)BENZOATE · OTF-BOA · TIMTEC-BB SBB000432 · RARECHEM AL BO 0032 · RARECHEM AL BO 0117 · O-CARBOXYBENZOTRIFLUORIDE · O-TRIFLUOROMETHYLBENZOIC ACID · A,A,A-TRIFLUORO-O-TOLUIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 3038-48-0 |
|---|---|
| Summenformel | C9H7F3O2 |
| Durchschnittliche Molmasse | 204,15 g/mol |
| Monoisotopische Masse | 204,03981412 g/mol |
| SMILES | O=C(O)Cc1ccccc1C(F)(F)F |
| InChIKey | TYOCDHCKTWANIR-UHFFFAOYSA-N |
| PubChem CID | 594597 |
| EC No. | 221-240-4 |
| DTXSID | DTXSID90879681 |
| Lokaler Name | 2-(Trifluormethyl)phenylessigsure |
Chemische & physikalische Eigenschaften
| XLogP | 2,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 213 |
| LogP (Verteilungskoeffizient) | 2.59 |
| Schmelzpunkt | 100-102 °C (lit.) |
| Siedepunkt | 247 °C753 mm Hg(lit.) |
| Dichte | 1.2815 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 4.08±0.10(Predicted) |
| Farbe | White to Almost white |
| BRN | 2267339 |
| InChI | 1S/C9H7F3O2/c10-9(11,12)7-4-2-1-3-6(7)5-8(13)14/h1-4H,5H2,(H,13,14) |
| InChIKey | TYOCDHCKTWANIR-UHFFFAOYSA-N |
| SMILES | OC(=O)Cc1ccccc1C(F)(F)F |
| CAS Datenbank | 3038-48-0(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Carcinogen Classification | Diethyl Phthalate/Dimethyl PhthalateTR-429: Toxicology and Carcinogenesis Studies of Diethylphthalate (CASRN 84-66-2) in F344/N Rats and B6C3F1 Mice (Dermal Studies) with Dermal Initiation/Promotion Study of Diethylphthalate and Dimethylphthalate (CASRN 131-11-3) in Male Swiss (CD-1) Mice (1995 )11/17/93Dermal Initiation/ Promotion StudyUnder the conditions of these 2-year dermal studies, there was no evidence of carcinogenic activity of diethylphthalate in male or female F344/N rats receiving 100 or 300 mL. The sensitivity of the male rat study was reduced due to low survival in all groups. There was equivocal evidence of carcinogenic activity of diethylphthalate in male and female B6C3F1 mice based on increased incidences of hepatocellular neoplasms, primarily adenomas. |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29163990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39-36 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
2-(Trifluoromethyl)phenylacetic acid has been used in the synthesis of potential antithrombotics and lipoxygenase inhibitors.