2-(2-Bromethyl)-1,3-dioxolan

2-(2-Bromoethyl)-1,3-dioxolane

HCID 87776CAS 18742-02-4

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Grundinformationen

Standard-SMILES: BrCCC1OCCO1
InChIKey: GGZQLTVZPOGLCC-UHFFFAOYSA-N
Summenformel: C5H9BrO2
Durchschnittliche Molmasse: 181,03 g/mol
Monoisotopische Masse: 179,97859163

Namen und Bezeichner

Bevorzugter Name: 2-(2-Bromoethyl)-1,3-dioxolane
IUPAC: 2-(2-bromoethyl)-1,3-dioxolane
Lokaler Name: 2-(2-Bromethyl)-1,3-dioxolan
Englischer Name: 2-(2-Bromoethyl)-1,3-dioxolane
Summenformel: C5H9BrO2
Molmasse: 181.03

Namen und Synonyme

2-(2-Bromoethyl)-1,3-dioxolane3-Bromopropionaldehyde ethylene acetal1,3-Dioxolane, 2-(2-bromoethyl)-4SY9FQ278PEINECS 242-551-13-BROMOPROPANAL ETHYLENE ACETALDTXSID40172058EC 242-551-11,3-DIOXOLAN-2-YLETHYL BROMIDE3,3-(ETHYLENEDIOXY)PROPYL BROMIDE1-BROMO-3,3-(ETHYLENEDIOXY)PROPANE.BETA.-BROMOPROPIONALDEHYDE ETHYLENE ACETAL

Weitere Namen anzeigen

Bromoethyldioxolane2KG)-1,3-dioxoL2-(2-BromoethyL2-(2-Bromoethyl)-1,32-bromo-2-(2-ethyl)dioxolane2-(2-Bromoethyl)-1,3-dioxola2-(2-Bromoerthyl)-1,3-dioxolane

2-[2-Bromoethyl]-1,3-dioxolaneRefChem:84012DTXCID3094549BETA-BROMOPROPIONALDEHYDE ETHYLENE ACETAL242-551-1GGZQLTVZPOGLCC-UHFFFAOYSA-N18742-02-41,1-(Ethylenedioxy)-3-bromopropane

Datenbank-Bezeichner

CAS: 18742-02-4
PubChem CID: 87776
DTXSID: DTXSID40172058
UNII: 4SY9FQ278P
EC Number: 242-551-1
Nikkaji: J208.097D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 18,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 8
Formalladung: 0
Komplexität: 61,4

Physikochemische Eigenschaften

Siedepunkt: 68 · 68-70 °C8 mm Hg(lit.)
Dichte: 1.542 g/mL · 1.542 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.479(lit.)
Flammpunkt: 149 °F · 149 °F
storage temp.: 2 · 2-8°C
Löslichkeit: Chloroform (Sparingly), Ethyl Acetate (Slightly)
Aggregatzustand: clear liquid
Wichte: 1.541 · 1.541.542
Farbe: brownish-yellow
Wasserlöslichkeit: immiscible
BRN: 103516 · 103516
InChI: 1S/C5H9BrO2/c6-2-1-5-7-3-4-8-5/h5H,1-4H2
InChIKey: GGZQLTVZPOGLCC-UHFFFAOYSA-N
SMILES: BrCCC1OCCO1
CAS Datenbank: 18742 · 18742-02-4(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2-(2-Bromoethyl)-1,3-dioxolane(18742-02-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (76.4%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 55 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 14-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/16521

1,3-Dioxolane, 2-(2-bromoethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 3 (76.4%)

Sicherheitsdaten

F: 8-9
wgk: 2
tsca: TSCA listed
ridadr: UN 2810 6.1/PG 3
hs_code: 29329990
risk_code: 22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-37/39
hazard_class: 6.1
packing_group: Ⅲ
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information1,3-Dioxolane, 2-(2-bromoethyl)-: ACTIVE

Anwendungen · 1 Eintrag

Verwenden2-(2-Bromoethyl)-1,3-dioxolane is used as a pharmaceutical intermediate, dioxolanes, acetals, ketals, building blocks, chemical synthesis, organic building blocks and oxygen compounds. 1,1-(Ethylenedioxy)-3-bromopropane is used in the synthesis of EGFR inhibitors. Also used in the synthesis of orally active agents of cancer and cell proliferation with quinoline substructures. It is also used as flavouring agent.