HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
1-Isothiocyanato-3-(trifluoromethyl)benzene
TIMTEC-BB SBB006553 · m-Trifluoromethylphenol isothiocyanate · -(Trifluoromethyl)phenylisothiocyanate · à,à,à-trifluoro-m-tolyl isothiocyanate · M-(TRIFLUOROMETHYL)PHENYL ISOTHIOCYANATE · 3-(Trifluoromethyl)phenyl isothiocyanate · 1-ISOTHIOCYANATO-3-TRIFLUOROMETHYL-BENZENE · 3-(Trifluoromethyl)phenyl isothiocyate, 98%
Identifikatoren & physikalische Daten
| CAS No. | 1840-19-3 |
|---|---|
| Summenformel | C8H4F3NS |
| Durchschnittliche Molmasse | 203,19 g/mol |
| Monoisotopische Masse | 203,00165479 g/mol |
| SMILES | FC(F)(F)c1cccc(N=C=S)c1 |
| InChIKey | GFEPANUKFYVALF-UHFFFAOYSA-N |
| PubChem CID | 137232 |
| ChEMBL | CHEMBL4758782 |
| EC No. | 628-756-2 |
| DTXSID | DTXSID90171531 |
Chemische & physikalische Eigenschaften
| XLogP | 4,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 44,5 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 220 |
| Schmelzpunkt | 206-208 °C |
| Siedepunkt | 206-208 °C |
| Dichte | 1.335 |
| Brechungsindex | 1.555-1.557 |
| Flammpunkt | 94 °C |
| Aggregatzustand | clear liquid |
| Farbe | White to Yellow to Green |
| Wichte | 1.335 |
| Löslichkeit | Hydrolyzes in water. |
| BRN | 781205 |
| InChI | 1S/C8H4F3NS/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h1-4H |
| InChIKey | GFEPANUKFYVALF-UHFFFAOYSA-N |
| SMILES | FC(F)(F)c1cccc(c1)N=C=S |
| CAS Datenbank | 1840-19-3(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (95.7%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (95.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]H314 (97.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]H318 (85.1%): Causes serious eye damage [Danger Serious eye damage/eye irritation]H332 (95.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (87.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.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 | Acute Tox. 4 (95.7%)Skin Corr. 1B (97.9%)Eye Dam. 1 (85.1%)STOT SE 3 (87.2%) |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| UN-Transportnummer | 2810 |
| Zollcode | 29309090 |
| R-Sätze (R) | 36/37/38-20/21/22-36/37-34 |
| Gefahrensymbole | Xn,Xi,T,C |
| hazard_note | Harmful/Irritant |
| Sicherheitshinweise (S) | 36/37/39-26-45-28-27 |
| Gefahrenklasse | 6.1Acute Tox. 4 OralEye Dam. 1Skin Corr. 1BSTOT SE 3 |
Anwendungen & Verwendung
Verwenden
Used as pharamaceutical intermediate.