1-Bromo-2-butyne

HCID 2756862

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Grundinformationen

CAS: 3355-28-0
Standard-SMILES: CC#CCBr
InChIKey: LNNXOEHOXSYWLD-UHFFFAOYSA-N
Summenformel: C4H5Br
Durchschnittliche Molmasse: 132,99 g/mol
Monoisotopische Masse: 131,95746226

Namen und Bezeichner

Bevorzugter Name: 1-Bromo-2-butyne
IUPAC: 1-bromobut-2-yne
Englischer Name: 1-BROMO-2-BUTYNE
Summenformel: C4H5Br
Molmasse: 132.99

Namen und Synonyme

1-Bromo-2-butyne3355-28-0DTXSID10373595RefChem:75058DTXCID50324627608-891-31-bromobut-2-yne2-Butynyl Bromide2-Butyne, 1-bromo-MFCD00190233C4H5Brbromo-2-butyne

Weitere Namen anzeigen

1-Bromobut-2-butyne1-Brom-2-ButinLinagliptin INT41-Bromo-2-butynyl1-broMo -2-Ding Que1-Bromo-2-butyne99%1-Bromobut-2-yne 95%

1-bromo2-butynebut-2-ynylbromidel-bromo-2-butine1-bromo-2-butine4-bromo-2-butynebut-2-ynyl bromide2-Butyne, bromo-4-Bromobut-2-yne

Datenbank-Bezeichner

CAS: 3355-28-0
PubChem CID: 2756862
DTXSID: DTXSID10373595
UNII: E5C9V73V8C
EC Number: 608-891-3
Nikkaji: J277.515H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 0 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 0
Frei drehbare Bindungen: 0
Schwere Atome: 5
Formalladung: 0
Komplexität: 62,2

Physikochemische Eigenschaften

Siedepunkt: 40 · 40-41 °C/20 mmHg (lit.)
Dichte: 1.519 g/mL · 1.519 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.508(lit.)
Flammpunkt: 97 °F · 97 °F
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Miscible with acetonitrile.
Aggregatzustand: Liquid
Wichte: 1.519 · 1.519
Farbe: Clear pale yellow-greenish
BRN: 605306 · 605306
InChI: InChI=1S/C4H5Br/c1-2-3-4-5/h4H2,1H3
InChIKey: LNNXOEHOXSYWLD-UHFFFAOYSA-N
SMILES: C(Br)C#CC
CAS Datenbank: 3355 · 3355-28-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

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

Gefahrenhinweise

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Sicherheitsdaten

F: 10-23
wgk: 3
ridadr: UN 1993 3/PG 3
hs_code: 29033990
risk_code: 10
safety_code: 16-24/25
hazard_class: 3
packing_group: III
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Flam. Liq. 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden1-Bromo-2-butyne is used in the preparation of six to eight annulated ring compounds in reaction with indoles and pseudopterane (+/-)-Kallolide B, which is a marine natural product. Further, it acts as a precursor in the preparation of axially chiral teranyl compounds, alkylation of L-tryptophan methyl ester, 4-butynyloxybenzene sulfonyl chloride and mono-propargylated diene derivative. In addition to this, it is also used in the synthesis of isopropylbut-2-ynylamine, allenylcyclobutanol derivatives, allyl-[4-(but-2-ynyloxy)phenyl]sulfane, allenylindium and axially chiral teranyl compounds.

Darstellung · 1 Eintrag

synthetische1-bromo-2-butyne is obtained by reacting 2-butyn-1-ol and organic solvent, pyridine.First react bromoethane with metal magnesium in THF to prepare Grignard reagent, then add paraformaldehyde to Grignard reagent for Grignard reaction, separate and recover after Grignard reaction 2-butyn-1-ol, then mix 2-butyn-1-ol with organic solvent and pyridine, add phosphorus tribromide dropwise for bromination reaction, separate and recover the product after bromination reaction.