Ethylbromdifluoracetat

Ethyl bromodifluoroacetate

HCID 69585CAS 667-27-6

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Grundinformationen

Standard-SMILES: CCOC(=O)C(F)(F)Br
InChIKey: IRSJDVYTJUCXRV-UHFFFAOYSA-N
Summenformel: C4H5BrF2O2
Durchschnittliche Molmasse: 202,98 g/mol
Monoisotopische Masse: 201,94409794

Namen und Bezeichner

Bevorzugter Name: Ethyl bromodifluoroacetate
IUPAC: ethyl 2-bromo-2,2-difluoroacetate
Lokaler Name: Ethylbromdifluoracetat
Englischer Name: Ethyl bromodifluoroacetate
Summenformel: C4H5BrF2O2
Molmasse: 202.98

Namen und Synonyme

Ethyl bromodifluoroacetate667-27-6ethyl 2-bromo-2,2-difluoroacetate2QFZ6JJ5YH2-bromo-2,2-difluoroacetic acid ethyl esterEINECS 211-567-0IRSJDVYTJUCXRV-UHFFFAOYSA-DTXSID40216845Acetic acid, 2-bromo-2,2-difluoro-, ethyl esterRefChem:138888DTXCID70139336211-567-0

Weitere Namen anzeigen

2-broMo-2,2-difluoroacetateEBDAEBFAbromodifLEthyl bromodifluoroaEthylbromdifluoracetatTwoethyl broMidefluorideEthybromodifluoroacetate

InChI=1/C4H5BrF2O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3IRSJDVYTJUCXRV-UHFFFAOYSA-NEthylbromodifluoroacetateBromodifluoroacetic Acid Ethyl Esterethyl difluorobromoacetateAcetic acid, bromodifluoro-, ethyl esterethyl bromo(difluoro)acetateethyl 2-bromo-2,2-difluoro-acetate

Datenbank-Bezeichner

CAS: 667-27-6
PubChem CID: 69585
DTXSID: DTXSID40216845
UNII: 2QFZ6JJ5YH
EC Number: 211-567-0
Nikkaji: J205.964I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 9
Formalladung: 0
Komplexität: 115

Physikochemische Eigenschaften

Siedepunkt: 112 °C/700 · 112 °C/700 mmHg (lit.)
Dichte: 1.583 g/mL · 1.583 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.387(lit.)
Flammpunkt: 70 °F · 70 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: Soluble in most organic solvents.
Aggregatzustand: Liquid
Farbe: Clear colorless to slightly yellow
Wichte: 1.583 · 1.583
BRN: 1906095 · 1906095
InChI: InChI=1S/C4H5BrF2O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3
InChIKey: IRSJDVYTJUCXRV-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(Br)(F)F
CAS Datenbank: 667 · 667-27-6(CAS DataBase Reference)
NIST chemische Informationen: Ethyl bromodifluoroacetate(667-27-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H225 (96.3%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 54 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Status: Active Update: 28-05-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/31053

Acetic acid, bromodifluoro-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 2 (96.3%)

Sicherheitsdaten

wgk: 3
tsca: No
ridadr: UN 2924 3/PG 2
hs_code: 29159000
risk_code: 10-34-36
hazard_code: C,F,Xi
hazard_note: Irritant/Flammable
safety_code: 26-36/37/39-45-16-27
hazard_class: 3
packing_group: II
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Flam. Liq. 2Skin Corr. 1B

Chemie und Industrie

Anwendungen · 2 Einträge

BeschreibungEthyl bromodifluoroacetate, a clear to yellow liquid, is an ester of bromodifluoroacetic acid and ethyl alcohol. It is an ester that can be used to introduce the CF2 group when synthesizing chemical compounds. Ethyl bromdifluoroacetate is considered to be a good compound in the generation of compounds and for testing with other organic compounds like lactones, imines, and other amino acids.

VerwendenEthyl bromodifluoroacetate is usually used in the preparation of substituted ethyl 2′-pyridyldifluoroacetates,4-alkoxymethyl- and 4-aryloxymethyl-3,3-difluoropiperidines,α,α-difluoro-β-lactams,mono- and difluoromethylated phenanthridine derivatives.