Isopropyl 4,4,4-Trifluoroacetoacetate

HCID 586897

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Grundinformationen

CAS: 175230-50-9
Standard-SMILES: CC(C)OC(=O)CC(=O)C(F)(F)F
InChIKey: XLBGYZLICFMDDS-UHFFFAOYSA-N
Summenformel: C7H9F3O3
Durchschnittliche Molmasse: 198,14 g/mol
Monoisotopische Masse: 198,05037863

Namen und Bezeichner

Bevorzugter Name: Isopropyl 4,4,4-Trifluoroacetoacetate
IUPAC: propan-2-yl 4,4,4-trifluoro-3-oxobutanoate
Englischer Name: Isopropyl 4,4,4-trifluoroacetoacetate
Summenformel: C7H9F3O3
Molmasse: 198.14

Namen und Synonyme

Isopropyl 4,4,4-Trifluoroacetoacetate175230-50-9DTXSID00343045RefChem:349812DTXCID60294125681-391-0Isopropyl 4,4,4-trifluoro-3-oxobutanoatepropan-2-yl 4,4,4-trifluoro-3-oxobutanoateButanoic acid, 4,4,4-trifluoro-3-oxo-, 1-methylethyl esterMFCD000409904,4,4-Trifluoroacetoacetic Acid Isopropyl EsterIsopropyl 4,4,4-trifluoro-3-oxobutyrate

Weitere Namen anzeigen

Isopropyl 4,4,4-TrifluoroacetISOPROPYL TRIFLUOROACETOACETATEIsopropyl4,4,4-trifluoroacetoacetate97%Isopropyl 3-oxo-4,4,4-trifluorobutyrateIsopropyl 4,4,4-trifluoroacetoacetate 97%4,4,4-TRIFLUORO-3-OXOBUTANOIC ACID 2-PROPYL ESTER4,4,4-trifluoro-3-oxobutanoic acid propan-2-yl ester

isopropyl-4,4,4-trifluoroacetoacetateSCHEMBL196660SBB092260AKOS006228571Isopropyl4,4,4-trifluoro-3-oxobutanoateBS-21756SY050229DB-297688

Datenbank-Bezeichner

CAS: 175230-50-9
PubChem CID: 586897
DTXSID: DTXSID00343045
EC Number: 681-391-0
Nikkaji: J1.388.172C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 43,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 4
Schwere Atome: 13
Formalladung: 0
Komplexität: 208

Physikochemische Eigenschaften

Siedepunkt: 42 °C · 42°C 28mm
Dichte: 1.2 · 1.20
Brechungsindex: 1.3891 · 1.3891
Flammpunkt: 42 °C/28mm · 42°C/28mm
pka: 8.54 · 8.54±0.10(Predicted)
Aggregatzustand: clear liquid
Farbe: Colorless to Almost colorless
BRN: 7475563 · 7475563
CAS Datenbank: 175230 · 175230-50-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H226 (20%): Flammable liquid and vapor [Warning Flammable liquids]；H315 (80%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (80%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 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.