α,α,α-Trifluor-p-kresol
4-(Trifluoromethyl)phenol
Grundinformationen
- CAS
402-45-9- Standard-SMILES
Oc1ccc(C(F)(F)F)cc1- InChIKey
BAYGVMXZJBFEMB-UHFFFAOYSA-N- Summenformel
- C7H5F3O
- Durchschnittliche Molmasse
- 162,11 g/mol
- Monoisotopische Masse
- 162,02924926
Überblick
4-(trifluoromethyl)phenol is a member of the class of (trifluoromethyl)benzenes that is p-cresol in which the methyl group is perfluorinated. It is a metabolite of the drug fluoxetine. It has a role as a drug metabolite and a marine xenobiotic metabolite. It is a member of phenols and a member of (trifluoromethyl)benzenes. It is functionally related to a p-cresol and a (trifluoromethyl)benzene.
Namen und Bezeichner
- Bevorzugter Name
- 4-(Trifluoromethyl)phenol
- IUPAC
- 4-(trifluoromethyl)phenol
- Lokaler Name
- α,α,α-Trifluor-p-kresol
- Englischer Name
- 4-Trifluoromethylphenol
- Summenformel
- C7H5F3O
- Molmasse
- 162.11
Namen und Synonyme
4-(Trifluoromethyl)phenol402-45-94-Trifluoromethylphenolalpha,alpha,alpha-Trifluoro-p-cresolG8PMO13PO4TFMP cpdNSC-88303DTXSID2075392CHEBI:42578RefChem:527082DTXCID9039733206-945-7
Weitere Namen anzeigen
TFMPOP-TrifluoromethylTRIFLUORO-PARA-CRESOLTrifluoromethylphenol4-HYDROXYBENZOTRIFLUORI4-trifluorotoluolphenolp-TrifluoroMethylphenylFluoxetine EP Impurity D
4-Hydroxybenzotrifluoridep-trifluoromethylphenolp-HydroxybenzotrifluoridePhenol, 4-(trifluoromethyl)-a,a,a-Trifluoro-p-cresolMFCD000023634-(Trifluoromethyl)-phenolFluoxetine Impurity 4
Datenbank-Bezeichner
- CAS
402-45-9- PubChem CID
- 67874
- DTXSID
DTXSID2075392- ChEMBL
CHEMBL539165- ChEBI
CHEBI:42578- UNII
- G8PMO13PO4
- EC Number
- 206-945-7
- Nikkaji
- J60.107A
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,8
- Polarare Oberfläche (TPSA)
- 20,2 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 124
Experimentelle und physikochemische Eigenschaften
Drugs
Pharmaceuticals -> Listed in ZINC15
Pharmaceuticals -> Metabolite of Fluoxetine
LogP2.82
Endocrine DisruptorsPotential endocrine disrupting compound
Physikochemische Eigenschaften
- Schmelzpunkt
- 45 · 45-47 °C(lit.)
- Siedepunkt
- 71.5 · 71.5-72 °C (8 mmHg)
- Dichte
- 1.3226 · 1.3226 (estimate)
- Flammpunkt
- 183 °F · 183 °F
- storage temp.
- 20 °C · Store at <= 20°C.
- Wasserlöslichkeit
- Insoluble in water
- Löslichkeit
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- pka
- 1 · pK1:8.675 (25°C)
- Aggregatzustand
- Crystals
- Farbe
- White to yellow-brown
- BRN
- 1637019 · 1637019
- Stabilität
- Light Sensitive
- InChI
- 1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H
- InChIKey
- BAYGVMXZJBFEMB-UHFFFAOYSA-N
- SMILES
- Oc1ccc(cc1)C(F)(F)F
- CAS Datenbank
- 402 · 402-45-9(CAS DataBase Reference)
- NIST chemische Informationen
- p-Hydroxybenzotrifluoride(402-45-9)
- EPA chemische Informationen
- 4 · 4-(Trifluoromethyl)phenol (402-45-9)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 44% (37 of 84) of reports.
Danger
H228 (53.6%): Flammable solid [Danger Flammable solids]
P210, P240, P241, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 84 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: Phenol, 4-(trifluoromethyl)-
4-Hydroxybenzotrifluoride: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Sol. 1 (53.6%)
Sicherheitsdaten
- wgk
- 3
- ridadr
- UN 2926 4.1/PG 2
- hs_code
- 29081000
- risk_code
- 22-37/38-41-36/37/38
- hazard_code
- Xn,Xi
- hazard_note
- Irritant/Keep Cold
- safety_code
- 26-39-24/25
- packing_group
- Ⅱ
- Speicherklasse
- 4.1B - Flammable solid hazardous materials
- Hazard Classifications
- Acute Tox. 3 OralEye Dam. 1Flam. Sol. 1Skin Irrit. 2STOT SE 3
Chemie und Industrie
Pharmakologische Informationen
Metabolism/MetabolitesP-Trifluoromethyl phenol is a known human metabolite of Fluoxetine, (s)-fluoxetine, and (r)-fluoxetine.
Tissue LocationsKidney
Cellular LocationsExtracellular
Anwendungen
VerwendenIntermediates of Liquid Crystals
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
Zugehörige Reaktionen
251
Notizen zur Verbindung
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