ChemicalBook CAS DataBase List 821-06-7

821-06-7

Name	(E)-1,4-Dibromobut-2-ene
CAS	821-06-7
EINECS(EC#)	212-472-7
Molecular Formula	C4H6Br2
MDL Number	MFCD07783464
Molecular Weight	213.9
MOL File	821-06-7.mol

Synonyms

1,4-DIBROMO-2-PENTENE (2E)-1,4-Dibromo-2-butene (E)-1,4-Dibromo-2-butene 1,4-Dibromo-2-butene, E 1,4-trans-Dibromobutene-2 2-Butene, 1,4-dibromo-, trans- 4-dibromo-(e)-2-buten 4-dibromo-trans-2-buten Dibromobutene 1,4-DIBROMO-2-BUTENE, 99%, PREDOMINANTLY TRANS 1,4-Dibromo-2-Butene,~97% 2-Butene, 1,4-dibromo-, (2E)- 1,4-Dibromo-1-butene 4-dibromo-trans-2-butene 1,4-dibromo-, trans- (E)-1,4-Dibromobut-2-ene trans-1,4-Dibromo-2-butene 1,4-Dibromo-(E)-2-butene 1,4-Dibromo-trans-2-butene

Chemical Properties

Appearance	white to light yellow crystal powde
Melting point	48-51 °C(lit.)
Boiling point	205 °C(lit.)
density	1.9393 (estimate)
refractive index	1.5361 (estimate)
Fp	113°C
storage temp.	Refrigerator
solubility	Chloroform (Slightly), Methanol (Slightly)
form	Crystals or Crystalline Powder
color	colorless to slightly brown
Water Solubility	slightly soluble
BRN	1719696
Stability:	Light Sensitive
InChI	1S/C4H6Br2/c5-3-1-2-4-6/h1-2H,3-4H2/b2-1+
InChIKey	RMXLHIUHKIVPAB-OWOJBTEDSA-N
SMILES	BrC\C=C\CBr
CAS DataBase Reference	821-06-7(CAS DataBase Reference)
NIST Chemistry Reference	2-Butene, 1,4-dibromo-, (E)-(821-06-7)
EPA Substance Registry System	821-06-7(EPA Substance)

Safety Data

Symbol(GHS)	GHS05,GHS06
Signal word	Danger
Hazard statements	H301-H314
Precautionary statements	P260-P270-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338
Hazard Codes	T,C
Risk Statements	R25:Toxic if swallowed. R34:Causes burns. R23/25:Toxic by inhalation and if swallowed . less more
Safety Statements	S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice . S36/37/39:Wear suitable protective clothing, gloves and eye/face protection . S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) . less more
RIDADR	UN 2923 8/PG 2
WGK Germany	2
RTECS	EM4725000
F	8-19
Hazard Note	Toxic/Corrosive
TSCA	TSCA listed
REACH Registrations	Active
HazardClass	6.1(b)
PackingGroup	III
HS Code	29033990
Storage Class	6.1A - Combustible acute toxic Cat. 1 and 2 very toxic hazardous materials
Hazard Classifications	Acute Tox. 3 Oral Skin Corr. 1B

Raw materials And Preparation Products

Hazard Information

General Description

Crystals or white crystalline solid.

Reactivity Profile

(E)-1,4-DIBROMO-2-BUTENE(821-06-7) is incompatible with strong oxidizers and strong bases.

Air & Water Reactions

This chemical may be sensitive to exposure to light and air. Insoluble in water.

Fire Hazard

This chemical is probably combustible.

Chemical Properties

white to light yellow crystal powde

Uses

(2E)-1,4-Dibromo-2-butene, is used as a reagent in the preparation of diaminoalkenes though copper-mediated diamination reaction.

Synthesis Reference(s)

The Journal of Organic Chemistry, 36, p. 3324, 1971 DOI: 10.1021/jo00821a012

Synthesis

106-99-0

821-06-7

Example 1 (E)-1,4-dibromo-2-butene (A) Synthesis: 1,3-butadiene (60 mL, 0.70 mol) was added to a 500 mL round-bottomed flask and the flask was placed in a -78 °C cooling bath. Carbon tetrachloride (CCl4, 100 mL) pre-cooled to -20 °C was slowly added to the flask to ensure that the temperature of the reaction mixture was maintained below -20 °C. Subsequently, bromine was added dropwise over a period of 2 hours. The reaction mixture was stirred vigorously at room temperature for 14 hours. After completion of the reaction, most of the solvent was evaporated under reduced pressure. The crude product was purified by recrystallization from cold hexane to afford white crystalline 1,4-dibromo-2-butene (A) (62.4 g, 0.29 mmol) in 58% yield. Thin layer chromatography (TLC) showed an Rf value of 0.74 (unfolding agent ratio hexane:ethyl acetate = 4:1). Nuclear magnetic resonance hydrogen spectroscopy (1H NMR, 300.40 MHz, CDCl3) data were as follows: δ 3.89-4.02 (m, 4H), 5.90-6.05 (m, 2H) ppm.

Purification Methods

Crystallise the dibromide from ligroin and/or distil it in a vacuum. [Beilstein 1 IV 79.]

References

[1] Journal of the American Chemical Society, 2014, vol. 136, # 43, p. 15403 - 15413
[2] Patent: US2008/262271, 2008, A1. Location in patent: Page/Page column 6
[3] Patent: WO2006/38764, 2006, A1. Location in patent: Page/Page column 9-10
[4] Chemische Berichte, 1938, vol. 71, p. 1679
[5] Angewandte Chemie, 1938, vol. 51, p. 919

Material Safety Data Sheet(MSDS)

Spectrum Detail

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