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3,3-Dimethylallylbromide
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Name

3,3-Dimethylallylbromide

 EINECS 212-799-5
CAS No. 870-63-3 Density 1.27 g/cm3
PSA 0.00000 LogP 2.34750
Solubility Soluble in ethanol, benzene, chloroform, ether, acetone, insoluble in water Melting Point -106.7°C (estimate)
Formula C5H9Br Boiling Point 82-83 °C (150 mmHg)
Molecular Weight 149.03 Flash Point 32 °C
Transport Information UN 2920 8/PG 2 Appearance Light brown liquid with strong pungent odor
Safety 26-36/37/39-45-16 Risk Codes 10-34-20/21/22-11
Molecular Structure Molecular Structure of 870-63-3 (3,3-Dimethylallyl bromide) Hazard Symbols CorrosiveC,FlammableF
Synonyms

1-Bromo-3-methyl-2-butene;3,3-Dimethallyl bromide;3-Methyl-2-buten-1-yl bromide;3-Methyl-1-bromo-2-butene;4-Bromo-2-methyl-2-butene;3-Methyl-2-butenyl bromide;3-Methylcrotylbromide;g,g-Dimethylallyl bromide;Dimethylallyl bromide;Isoprenehydrobromide;Isoprenyl bromide;Prenyl bromide;

Article Data 97

3,3-Dimethylallylbromide Synthetic route

556-82-1

3-methyl-2-buten-1-ol

870-63-3

prenyl bromide

Conditions
ConditionsYield
With phosphorus tribromide at 0℃; for 30h;95%
With ziconium(IV) oxychloride octahydrate; sodium bromide In ethanol; water at 90℃; for 0.166667h;90%
With phosphorus tribromide87%
115-18-4

2-methyl-3-buten-2-ol

870-63-3

prenyl bromide

Conditions
ConditionsYield
With hydrogen bromide at 0℃; for 0.5h;90%
With phosphorus tribromide at -20℃;68%
With pyridine; phosphorus tribromide In hexane at 0 - 20℃;45%
506-96-7

Acetyl bromide

115-18-4

2-methyl-3-buten-2-ol

870-63-3

prenyl bromide

Conditions
ConditionsYield
In dichloromethane at 20℃; for 1h;80%
115-18-4

2-methyl-3-buten-2-ol

1634-04-4

tert-butyl methyl ether

870-63-3

prenyl bromide

Conditions
ConditionsYield
With pyridine; phosphorus tribromide; sodium chloride In water80%
78-79-5

isoprene

870-63-3

prenyl bromide

Conditions
ConditionsYield
With silica gel; phosphorus tribromide In dichloromethane at -10℃; for 0.416667h;70%
With hydrogen bromide In acetic acid at 0℃;64%
With hydrogen bromide In acetic acid at 4℃; for 48h;64%
319-76-6

N-(2-(1H-indol-3-yl)ethyl)-2,2,2-trifluoroacetamide

A

2,2,2-Trifluoro-1-[3a-(3-methyl-but-2-enyl)-3,3a,8,8a-tetrahydro-2H-pyrrolo[2,3-b]indol-1-yl]-ethanone

B

N-{2-[1,2-Bis-(3-methyl-but-2-enyl)-1H-indol-3-yl]-ethyl}-2,2,2-trifluoro-acetamide

C

870-63-3

prenyl bromide

Conditions
ConditionsYield
With sodium acetate In water; acetic acid for 3h;A 5.6%
B 5.1%
C 4.8%
10035-10-6, 12258-64-9

hydrogen bromide

78-79-5

isoprene

A

24443-15-0

1,3-dibromo-3-methylbutane

B

870-63-3

prenyl bromide

10035-10-6, 12258-64-9

hydrogen bromide

64-19-7

acetic acid

78-79-5

isoprene

A

24443-15-0

1,3-dibromo-3-methylbutane

B

870-63-3

prenyl bromide

115-18-4

2-methyl-3-buten-2-ol

7789-60-8

phosphorus tribromide

petroleum ether

petroleum ether

870-63-3

prenyl bromide

Conditions
ConditionsYield
at -15℃;
638-10-8

ethyl 3-methylbut-2-enoate

870-63-3

prenyl bromide

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 91 percent / LiAlH4 / tetrahydrofuran / 0 - 20 °C
2: 83 percent / HBr / CH2Cl2 / 1.5 h / 0 °C
View Scheme
Multi-step reaction with 2 steps
1: diisobutylaluminium hydride / diethyl ether / Inert atmosphere
2: phosphorus tribromide / tetrahydrofuran / Inert atmosphere
View Scheme
Multi-step reaction with 2 steps
1: diisobutylaluminium hydride / tetrahydrofuran / 3 h / -78 °C
2: phosphorus tribromide / dichloromethane / 1 h / 0 °C
View Scheme
Multi-step reaction with 2 steps
1: diisobutylaluminium hydride / tetrahydrofuran / 4 h / -78 °C
2: phosphorus tribromide / diethyl ether / 0 °C / Darkness; Inert atmosphere
View Scheme
Multi-step reaction with 2 steps
1: lithium aluminium tetrahydride / diethyl ether / 3 h / 0 °C / Inert atmosphere
2: hydrogen bromide / dichloromethane / 2 h / 0 °C / Inert atmosphere; Darkness
View Scheme

3,3-Dimethylallylbromide Specification

The 3,3-Dimethylallylbromide with CAS registry number of 870-63-3 is also known as 2-Butene, 1-bromo-3-methyl. The IUPAC name is 1-Bromo-3-methylbut-2-ene. Its EINECS registry number is 212-799-5. In addition, the formula is C5H9Br and the molecular weight is 149.03. This chemical is a light brown liquid with strong pungent odor and should be sealed in cool, dark place with argon.

Physical properties about 3,3-Dimethylallylbromide are: (1)ACD/LogP: 2.86; (2)ACD/LogD (pH 5.5): 2.86; (3)ACD/LogD (pH 7.4): 2.86; (4)ACD/BCF (pH 5.5): 88.49; (5)ACD/BCF (pH 7.4): 88.49; (6)ACD/KOC (pH 5.5): 861.39; (7)ACD/KOC (pH 7.4): 861.39; (8)#Freely Rotating Bonds: 1; (9)Index of Refraction: 1.47; (10)Molar Refractivity: 32.84 cm3; (11)Molar Volume: 117.6 cm3; (12)Surface Tension: 26.3 dyne/cm; (13)Density: 1.266 g/cm3; (14)Flash Point: 32.8 °C; (15)Enthalpy of Vaporization: 35.49 kJ/mol; (16)Boiling Point: 132.6 °C at 760 mmHg; (17)Vapour Pressure: 10.8 mmHg at 25 °C.

Preparation of 3,3-Dimethylallylbromide: it is prepared by reaction of 2-methyl-buta-1,3-diene. The reaction needs reagent HBr and solvent acetic acid at the temperature of 4 °C for 2 days. The yield is about 64%.

3,3-Dimethylallylbromide is prepared by reaction of 2-methyl-buta-1,3-diene.

Uses of 3,3-Dimethylallylbromide: it is used to produce 1,3-diprenyloxy-4,6-diacetylbenzol by reaction with 4,6-diacetyl-resorcinol. The reaction occurs with reagent K2CO3 and solvent acetone with other condition of heating for 3 hours. The yield is about 99%.

3,3-Dimethylallylbromide is used to produce 1,3-diprenyloxy-4,6-diacetylbenzol by reaction with 4,6-diacetyl-resorcinol.

When you are using this chemical, please be cautious about it. As a chemical, it is highly flammable and can cause burns. Besides, it is harmful by inhalation, in contact with skin and if swallowed. During using it, wear suitable protective clothing, gloves and eye/face protection. keep away from sources of ignition. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell seek medical advice immediately.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC(=CCBr)C
2. InChI: InChI=1S/C5H9Br/c1-5(2)3-4-6/h3H,4H2,1-2H3
3. InChIKey: LOYZVRIHVZEDMW-UHFFFAOYSA-N

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