Ethyl 4,4,4-trifluoro-3-hydroxybutanoate

HCID 136210CAS 372-30-5

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Grundinformationen

Standard-SMILES: CCOC(=O)CC(O)C(F)(F)F
InChIKey: ZWEDFBKLJILTMC-UHFFFAOYSA-N
Summenformel: C6H9F3O3
Durchschnittliche Molmasse: 186,13 g/mol
Monoisotopische Masse: 186,05037863

Namen und Bezeichner

Bevorzugter Name: Ethyl 4,4,4-trifluoro-3-hydroxybutanoate
IUPAC: ethyl 4,4,4-trifluoro-3-hydroxybutanoate
Englischer Name: Ethyl 3-hydroxy-4,4,4-trifluorobutyrate
Summenformel: C6H9F3O3
Molmasse: 186.13

Namen und Synonyme

372-30-5ethyl 4,4,4-trifluoro-3-hydroxybutanoateDTXSID70958382ethyl 3FHBRefChem:595095DTXCID00894507609-363-5Ethyl 3-hydroxy-4,4,4-trifluorobutyrateEthyl 4,4,4-Trifluoro-3-hydroxybutyrateMFCD00040842ethyl 3-hydroxy-4,4,4-trifluorobutanoate4,4,4-Trifluoro-3-hydroxybutyric Acid Ethyl Ester

Weitere Namen anzeigen

TIMTEC-BB SBB001552Ethyl3-hydroxy-4,4,4Ethyl3-hydroxy-4,4,4-trifluorobutyrate97%2-ethyl-4,4,4-trifluoro-3-hydroxybutanoateEthyl 3-hydroxy-4,4,4-trifluorobutyrate 97%(R)-Ethyl-4,4,4-Trifluoro-3-hydroxybutyrate

Butanoic acid, 4,4,4-trifluoro-3-hydroxy-, ethyl esterethyl 4,4,4-trifluoro-3-hydroxy-butanoateSCHEMBL1959393-Hydroxy-4,4,4-trifluorobutanoic acid ethyl esterCS-B1752SBB001552AKOS005206879AB01831

Datenbank-Bezeichner

CAS: 372-30-5
PubChem CID: 136210
DTXSID: DTXSID70958382
EC Number: 609-363-5
Nikkaji: J308.983E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 4
Schwere Atome: 12
Formalladung: 0
Komplexität: 155

Physikochemische Eigenschaften

Schmelzpunkt: 23 °C · 23°C
Siedepunkt: 90 °C · 90 °C
Dichte: 1.259 g/cm3 · 1.259 g/cm3(Temp: 25 °C)
Brechungsindex: 1.374 · 1.374
Flammpunkt: 90 · 90-91°C/50mm
storage temp.: 2 · 2-8°C
pka: 11.68 · 11.68±0.20(Predicted)
Aggregatzustand: powder to lump
Farbe: White to Almost white
BRN: 1708105 · 1708105
InChI: InChI=1S/C6H9F3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h4,10H,2-3H2,1H3
InChIKey: ZWEDFBKLJILTMC-UHFFFAOYSA-N
SMILES: C(OCC)(=O)CC(O)C(F)(F)F
CAS Datenbank: 372 · 372-30-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H225 (16.7%): Highly Flammable liquid and vapor [Danger Flammable liquids]；H227 (16.7%): Combustible liquid [Warning Flammable liquids]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 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.