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31844-98-1

Basic Information
CAS No.: 31844-98-1
Name: 1-BROMO-1-BUTENE
Article Data: 8
Molecular Structure:
Molecular Structure of 31844-98-1 (1-BROMO-1-BUTENE)
Formula: C4H7Br
Molecular Weight: 135.004
Synonyms: 1-Bromo-1-butene;1-Bromo-3-methylallene;(1E)-1-bromobut-1-ene;1-Bromobut-1-ene;1-Butene, 1-bromo-, (E)-;
EINECS: 250-836-7
Density: 1.331 g/cm3
Melting Point: -115.07°C (estimate)
Boiling Point: 94.7 °C at 760 mmHg
Flash Point: 14.5 °C
PSA: 0.00000
LogP: 2.30500
Synthetic route
31844-98-1

(E)/(Z)-1-bromo-1-butene

Conditions
ConditionsYield
With [bis(acetoxy)iodo]benzene; tetraethylammonium bromide In dichloromethane at 20℃; for 10h;90%
2.3-dibromo-n-valeric acid

2.3-dibromo-n-valeric acid

A

31844-98-1

(E)/(Z)-1-bromo-1-butene

B

α-bromo-β-ethyl-acrylic acid

α-bromo-β-ethyl-acrylic acid

Conditions
ConditionsYield
With pyridine
79912-57-5

acide dibromo-2,3 pentanoique

A

31844-98-1

(E)/(Z)-1-bromo-1-butene

B

98021-78-4

2-bromo-pent-2-enoic acid

Conditions
ConditionsYield
With pyridine
3675-68-1

butane, 1,1,2-tribromo-

31844-98-1

(E)/(Z)-1-bromo-1-butene

Conditions
ConditionsYield
With ethanol; zinc higher-boiling 1-bromo-butene-(1);
With ethanol; zinc lower-boiling 1-bromo-butene-(1);
123-72-8

butyraldehyde

31844-98-1

(E)/(Z)-1-bromo-1-butene

Conditions
ConditionsYield
With phosphorus trichloride dibromide; sodium ethanolate

A

31844-98-1

(E)/(Z)-1-bromo-1-butene

B

higher-boiling 1-bromo-buten-(1) and 2-bromo-butene-(1)

higher-boiling 1-bromo-buten-(1) and 2-bromo-butene-(1)

Conditions
ConditionsYield
With ethanol; sodium phenoxide man trennt das Isomeren-Gemisch durch fraktionierte Destillation mit Alkohol, Zerlegung der erhaltenen Azeotropen mit Wasser und nochmalige Destillation; lower-boiling 1-bromo-butene-(1);

A

31844-98-1

(E)/(Z)-1-bromo-1-butene

B

lower-boiling 1-bromo-buten-(1) and 2-bromo-butene-(1)

lower-boiling 1-bromo-buten-(1) and 2-bromo-butene-(1)

Conditions
ConditionsYield
With ethanol; sodium phenoxide man trennt das Isomeren-Gemisch durch fraktionierte Destillation mit Alkohol, Zerlegung der erhaltenen Azeotropen mit Wasser und nochmalige Destillation; higher-boiling 1-bromo-butene-(1);
13991-37-2

trans-2-pentenoic acid

31844-98-1

(E)/(Z)-1-bromo-1-butene

Conditions
ConditionsYield
(i) Br2, (UV-irradiation), (ii) (heating in Py); Multistep reaction;
110-86-1

pyridine

79912-57-5

acide dibromo-2,3 pentanoique

A

31844-98-1

(E)/(Z)-1-bromo-1-butene

B

2-bromo-Δ2-pentenoic acid

2-bromo-Δ2-pentenoic acid

75-16-1

methylmagnesium bromide

627-15-6

1,3-dibromopropene

31844-98-1

(E)/(Z)-1-bromo-1-butene

Conditions
ConditionsYield
higher-boiling 1-bromo-butene-(1);
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Specification

The 1-Butene, 1-bromo-, with the CAS registry number 31844-98-1 and EINECS registry number 250-836-7, has the systematic name and IUPAC name of (1E)-1-bromobut-1-ene. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C4H7Br.

The characteristics of 1-Butene, 1-bromo- are as followings: (1)ACD/LogP: 2.66; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 0; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 0 Å2; (7)Index of Refraction: 1.471; (8)Molar Refractivity: 28.36 cm3; (9)Molar Volume: 101.3 cm3; (10)Polarizability: 11.24×10-24cm3; (11)Surface Tension: 26.8 dyne/cm; (12)Density: 1.331 g/cm3; (13)Flash Point: 14.5 °C; (14)Enthalpy of Vaporization: 32.05 kJ/mol; (15)Boiling Point: 94.7 °C at 760 mmHg; (16)Vapour Pressure: 53.4 mmHg at 25°C. 

Uses of 1-Butene, 1-bromo-: It can react with propylmagnesium bromide to produce hept-3t-ene. This reaction will need catalyst PdCl2(dppf), and the menstruum tetrahydrofuran. The temperature is 30°C, and the yield is about 61%.   

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Br[C@H]=CCC
(2)InChI: InChI=1/C4H7Br/c1-2-3-4-5/h3-4H,2H2,1H3/b4-3+
(3)InChIKey: IUXHPSPHPKXTPA-ONEGZZNKBB