3-(Trifluoroacetyl)indole
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Grundinformationen
- CAS
14618-45-2- Standard-SMILES
O=C(c1c[nH]c2ccccc12)C(F)(F)F- InChIKey
LCMDCXWSHDFQKP-UHFFFAOYSA-N- Summenformel
- C10H6F3NO
- Durchschnittliche Molmasse
- 213,16 g/mol
- Monoisotopische Masse
- 213,0401483
Namen und Bezeichner
- Bevorzugter Name
- 3-(Trifluoroacetyl)indole
- IUPAC
- 2,2,2-trifluoro-1-(1H-indol-3-yl)ethanone
- Englischer Name
- 3-(Trifluoroacetyl)indole
- Summenformel
- C10H6F3NO
- Molmasse
- 213.16
Namen und Synonyme
3-(Trifluoroacetyl)indole14618-45-22,2,2-Trifluoro-1-(1H-indol-3-yl)-ethanoneDTXSID50343338Ketone, indol-3-yl-trifluoromethyl-RefChem:92742DTXCID10294418623-891-3LCMDCXWSHDFQKP-UHFFFAOYSA-N2,2,2-trifluoro-1-(1H-indol-3-yl)ethanoneEthanone, 2,2,2-trifluoro-1-(1H-indol-3-yl)-MFCD00182114
Weitere Namen anzeigen
3-(TRIFLUOROACETYL)INDOLE 99%3-Indolyl trifluoromethyl ketone
2,2,2-Trifluoro-1-(1H-indol-3-yl)-1-ethanone2,2,2-trifluoro-1-(1H-indol-3-yl)ethan-1-one2,2,2-trifluoro-1-indol-3-ylethan-1-one3-(trifluoroacetyl)-1H-indole3-trifluoroacetylindole3-trifluoroacetyl-1H-indoleCBDivE_001419MLS001029784
Datenbank-Bezeichner
- CAS
14618-45-2- PubChem CID
- 589126
- DTXSID
DTXSID50343338- ChEMBL
CHEMBL58199- EC Number
- 623-891-3
- Nikkaji
- J856.857J
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- 3,4
- Polarare Oberfläche (TPSA)
- 32,9 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 15
- Formalladung
- 0
- Komplexität
- 264
Experimentelle und physikochemische Eigenschaften
Solubility20.2 [ug/mL] (The mean of the results at pH 7.4)
Physikochemische Eigenschaften
- Schmelzpunkt
- 211 · 211-214 °C(lit.)
- Siedepunkt
- 308.6 · 308.6±37.0 °C(Predicted)
- Dichte
- 1.423 · 1.423±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 14.31 · 14.31±0.30(Predicted)
- Aggregatzustand
- Solid
- Farbe
- White to Almost white
- InChI
- 1S/C10H6F3NO/c11-10(12,13)9(15)7-5-14-8-4-2-1-3-6(7)8/h1-5,14H
- InChIKey
- LCMDCXWSHDFQKP-UHFFFAOYSA-N
- SMILES
- FC(F)(F)C(=O)c1c[nH]c2ccccc12
- CAS Datenbank
- 14618 · 14618-45-2(CAS DataBase Reference)
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.5%): 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 40 reports by companies from 3 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.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.5%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 2933992000
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Anwendungen
VerwendenReactant for enantioselective synthesis of indoles via palladium-catalyzed kinetic asymmetrical alkylation. Reactant for preparation of N-pyridinyl indolecarboxamides via amidation of aminopyridine derivatives. with indolecarboxylic acid 2 Reactant for preparation of mast cell tryptase inhibitors, starting from indoles; using amidation as the key step 3 Reactant for formation of Michael adducts via Baylis-Hillman reaction 4 Reactant for preparation of indolecarboxamides via haloform cleavage of (trifluoroacetyl)indole with lithium dialkylamides.
Vor- und nachgelagerte Produkte
Nachgelagerte Produkte
Anbieter59 Anbieter
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海莉凯化工技术有限公司16628776521 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海药诚医药科技合伙企业（有限合伙）400-6181121 18616381138 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）
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