Benzenepropanol, 3-(trifluoromethyl)-
Grundinformationen
- CAS
78573-45-2- Standard-SMILES
OCCCc1cccc(C(F)(F)F)c1- InChIKey
QWXKQVIMGVVIBX-UHFFFAOYSA-N- Summenformel
- C10H11F3O
- Durchschnittliche Molmasse
- 204,19 g/mol
- Monoisotopische Masse
- 204,07619946
Namen und Bezeichner
- Bevorzugter Name
- Benzenepropanol, 3-(trifluoromethyl)-
- IUPAC
- 3-[3-(trifluoromethyl)phenyl]propan-1-ol
- Englischer Name
- 3-(3-(Trifluoromethyl)phenyl)propan-1-ol
- Summenformel
- C10H11F3O
- Molmasse
- 204.19
Namen und Synonyme
3-(TRIFLUOROMETHYL)BENZENEPROPANOLBenzenepropanol, 3-(trifluoromethyl)-RefChem:563655616-635-778573-45-23-(3-(trifluoromethyl)phenyl)propan-1-ol3-[3-(trifluoromethyl)phenyl]propan-1-ol3-[3-(Trifluoromethyl)phenyl]-1-propanol3-(3'-TRIFLUOROMETHYL PHENYL) PROPANOL3-(3'-Trifluoromethylphenyl)propanolMFCD087064083-(3-Trifluoromethyl-phenyl)-propan-1-ol
Weitere Namen anzeigen
Cinacalcet ICinacalcet USP RC ESinacase Impurity 48Cinacalcet InterMediatesCinacalcet Intermediate 1CICALCET-ALCOHOL IMPURITYCinacalcet Alcohol ImpurityCinacalcet Related Compound ECinacalcet USP Related Compound E
3-[3-(trifluoromethyl)phenyl]propanolCHEBI:48528DTXSID10595957CS-M06193-(3-trifluoromethylphenyl)-1-propanolDS-12921EN300-137365Q27121255
Datenbank-Bezeichner
- CAS
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,7
- Polarare Oberfläche (TPSA)
- 20,2 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 14
- Formalladung
- 0
- Komplexität
- 167
Physikochemische Eigenschaften
- Siedepunkt
- 68 · 68-71℃/0.4mm
- Dichte
- 1.1 · 1.10
- Brechungsindex
- 1.462 to · 1.4620 to 1.4660
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- DMSO (Slightly), Methanol (Slightly)
- pka
- 15.04 · 15.04±0.10(Predicted)
- Aggregatzustand
- Liquid
- Farbe
- Colorless
- InChI
- InChI=1S/C10H11F3O/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14/h1,3,5,7,14H,2,4,6H2
- InChIKey
- QWXKQVIMGVVIBX-UHFFFAOYSA-N
- SMILES
- C1(CCCO)=CC=CC(C(F)(F)F)=C1
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.
Warning
H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (25%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 4 reports by companies from 3 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 4 reports by companies.；There are 2 notifications provided by 3 of 4 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.
Gefahrenhinweise
Regulatory InformationStatus: Active Update: 29-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26498
Hazard Classes and CategoriesSkin Irrit. 2 (75%)；Eye Irrit. 2 (75%)；STOT SE 3 (25%)
Regulatorische Informationen
Regulatory InformationStatus: Active Update: 29-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26498
Sicherheitsdaten
Chemie und Industrie
Anwendungen
Verwenden3-(Trifluoromethyl)benzenepropanol-d4 is an intermediate in the synthesis of Cinacalcet-d4 Hydrochloride (C441803), a labeled analogue of Cinacalcet Hydrochloride (C441800), the (R) enantiomer of Cinacalcet which is used in clinical trial in secondary hyperparathyroidism.
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