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α,α,α-Trifluor-m-kresol
3-(TRIFLUOROMETHYL)PHENOL · 3-HYDROXYBENZOTRIFLUORIDE · M-TRIFLUOROMETHYLPHENOL · META-HYDROXYBENZOTRIFLUORIDE · TIMTEC-BB SBB008329 · 3-HydroxybenzotrifL · 3-Trifluoromethylphe · ,,-Trifluoro-m-cresol
Identifikatoren & physikalische Daten
| CAS No. | 98-17-9 |
|---|---|
| Summenformel | C7H5F3O |
| Durchschnittliche Molmasse | 162,11 g/mol |
| Monoisotopische Masse | 162,02924926 g/mol |
| SMILES | Oc1cccc(C(F)(F)F)c1 |
| InChIKey | UGEJOEBBMPOJMT-UHFFFAOYSA-N |
| PubChem CID | 7376 |
| ChEMBL | CHEMBL57877 |
| ChEBI | CHEBI:195128 |
| EC No. | 202-645-5 |
| DTXSID | DTXSID7052658 |
| Lokaler Name | α,α,α-Trifluor-m-kresol |
Chemische & physikalische Eigenschaften
| XLogP | 3 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 132 |
| Ionization Efficiency | Negative2.7110.5Agilent 6495Electrospray ionizationammonia (10nM) |
| Collision Cross Section | 121.3 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID7052658] |
| Schmelzpunkt | −2-−1.8 °C(lit.) |
| Siedepunkt | 178-179 °C(lit.) |
| Dichte | 1.333 g/mL at 25 °C(lit.) |
| Dampfdruck | 0.56 mm Hg ( 40 °C) |
| Brechungsindex | n20/D 1.458(lit.) |
| Flammpunkt | 165 °F |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | 8.68(at 25℃) |
| Farbe | Clear yellow |
| Löslichkeit | insoluble |
| BRN | 2045663 |
| InChI | 1S/C7H5F3O/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4,11H |
| InChIKey | UGEJOEBBMPOJMT-UHFFFAOYSA-N |
| SMILES | Oc1cccc(c1)C(F)(F)F |
| LogP (Verteilungskoeffizient) | 2.95 at 25℃ |
| CAS Datenbank | 98-17-9(CAS DataBase Reference) |
| NIST chemische Informationen | Phenol, 3-(trifluoromethyl)-(98-17-9) |
| EPA chemische Informationen | 3-(Trifluoromethyl)phenol (98-17-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 0.8% (1 of 124) of reports.DangerH301 (31.5%): Toxic if swallowed [Danger Acute toxicity, oral]H302 (33.9%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (37.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]H314 (66.1%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]H315 (33.1%): Causes skin irritation [Warning Skin corrosion/irritation]H318 (29%): Causes serious eye damage [Danger Serious eye damage/eye irritation]H319 (31.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (32.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]H412 (62.1%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 124 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 1 of 124 reports by companies.There are 14 notifications provided by 123 of 124 reports by companies with hazard statement code(s).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. |
|---|---|
| Regulatorische Informationen | Chemical: Phenol, 3-(trifluoromethyl)-Status: Active Update: 22-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/5566 |
| Hazard Classes and Categories | Acute Tox. 3 (31.5%)Acute Tox. 4 (33.9%)Acute Tox. 4 (37.9%)Skin Corr. 1 (66.1%)Skin Irrit. 2 (33.1%)Eye Dam. 1 (29%)Eye Irrit. 2 (31.5%)STOT SE 3 (32.3%)Aquatic Chronic 3 (62.1%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29081990 |
| RTECS-Nr. | GP3510000 |
| R-Sätze (R) | 37/38-41-34-24/25-36/37/38 |
| Gefahrensymbole | Xi,T |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-39-45-36/37/39 |
| Gefahrenklasse | 8Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 10 - Combustible liquids |