1-(α,α,α-Trifluor-m-tolyl)aceton

1-(alpha,alpha,alpha-Trifluoro-m-tolyl)acetone

HCID 89101CAS 21906-39-8

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Grundinformationen

Standard-SMILES: CC(=O)Cc1cccc(C(F)(F)F)c1
InChIKey: JPHQCDCEBDRIOL-UHFFFAOYSA-N
Summenformel: C10H9F3O
Durchschnittliche Molmasse: 202,17 g/mol
Monoisotopische Masse: 202,06054939

Namen und Bezeichner

Bevorzugter Name: 1-(alpha,alpha,alpha-Trifluoro-m-tolyl)acetone
IUPAC: 1-[3-(trifluoromethyl)phenyl]propan-2-one
Lokaler Name: 1-(α,α,α-Trifluor-m-tolyl)aceton
Englischer Name: 3-(Trifluoromethyl)phenylacetone
Summenformel: C10H9F3O
Molmasse: 202.17

Namen und Synonyme

21906-39-81-[3-(Trifluoromethyl)phenyl]-2-propanone1-(alpha,alpha,alpha-Trifluoro-m-tolyl)acetoneDTXSID50176320EINECS 244-652-61-(3-(Trifluoromethyl)phenyl)-2-propanoneRefChem:426938DTXCID8098811244-652-63-(Trifluoromethyl)phenylacetone1-[3-(trifluoromethyl)phenyl]propan-2-one1-[3-(Trifluoromethyl)phenyl]acetone

Weitere Namen anzeigen

Fenfluramine Impurity 73-(Trifluormethyl)Phenyl3-Trifluormethylphenyl Aceton3-(TRIFLUORMETHYL)PHENYLACETONE1-(3-(TRIFLUOROMETHYL)PHENYL)ACETONE3-(Trifluoromethyl)phenylacetone,97%3-(Trifluoromethyl)phenylacetone 97%

m-(trifluoromethyl)phenylacetone1-(3-(Trifluoromethyl)phenyl)propan-2-one(3-trifluoromethyl)phenylacetone2-Propanone, 1-[3-(trifluoromethyl)phenyl]-1-(3-Trifluoromethylphenyl)-2-propanoneMFCD00000397m-Trifluoromethylphenylacetonem-(Trifluoromethyl)benzyl methyl ketone

Datenbank-Bezeichner

CAS: 21906-39-8
PubChem CID: 89101
DTXSID: DTXSID50176320
UNII: UX2CXD4DHD
EC Number: 244-652-6
Nikkaji: J225.479D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 210

Physikochemische Eigenschaften

Siedepunkt: 89 · 89-90 °C0.5 mm Hg(lit.)
Dichte: 1.204 g/mL · 1.204 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.457(lit.)
Flammpunkt: 192 °F · 192 °F
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
Aggregatzustand: clear liquid
Farbe: Light yellow to Amber to Dark green
Wichte: 1.204 · 1.204
InChI: InChI=1S/C10H9F3O/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6H,5H2,1H3
InChIKey: JPHQCDCEBDRIOL-UHFFFAOYSA-N
SMILES: C(C1=CC=CC(C(F)(F)F)=C1)C(=O)C
CAS Datenbank: 21906 · 21906-39-8(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2-Propanone, 1-[3-(trifluoromethyl)phenyl]-(21906-39-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): 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 48 reports by companies from 8 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 (97.9%)

Sicherheitsdaten

wgk: 3
hs_code: 29147000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39-37/39
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden3-(Trifluoromethyl)phenylacetone was used in the synthesis of:(±)-[1-(3-trifluoromethyl)phenyl]-2-propylamine via reductive amination reactionN-{2-[1-methyl-2-(3-trifluoromethylphenyl]}-aminoethanol