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1-Bromo hexane
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Name

1-Bromo hexane

 EINECS 203-850-2
CAS No. 111-25-1 Density 1.176 g/cm3
PSA 0.00000 LogP 2.96160
Solubility Immiscible with water. Melting Point -85 ºC
Formula C6H13Br Boiling Point 154.9 ºC at 760 mmHg
Molecular Weight 165.073 Flash Point 57.2 ºC
Transport Information UN 1993 3/PG 3 Appearance colourless liquid
Safety 26-36-16 Risk Codes 36/37/38-10
Molecular Structure Molecular Structure of 111-25-1 (1-Bromohexane) Hazard Symbols IrritantXi
Synonyms

n-Hexyl bromide;1-Hexyl bromide;Bromohexane;Hexyl bromide;NSC 71206;UNII-WVA0FAX7GA;

Article Data 83

1-Bromo hexane Synthetic route

544-10-5

1-Chlorohexane

111-25-1

1-bromo-hexane

Conditions
ConditionsYield
With calcium bromide; tetrahexylammonium bromide at 110℃; for 24h;92%
With tetrabutylammomium bromide; lithium chloride In toluene at 70℃; Rate constant; Equilibrium constant; effect of nature of the cation of the salt on the equilibrium constant;
111-27-3

hexan-1-ol

111-25-1

1-bromo-hexane

Conditions
ConditionsYield
With phosphorus tribromide In tetrahydrofuran at 10℃; for 3h; Large scale;91.4%
With phosphorus tribromide for 4h; Cooling with ice;85%
With hydrogen bromide

Pyridine-2-sulfonic acid hexyl ester

A

111-25-1

1-bromo-hexane

B

C5H4NO3S(1-)*Br(1-)*Mg(2+)

Conditions
ConditionsYield
With magnesium bromide ethyl etherate In diethyl ether; dichloromethane at 0℃; for 0.0833333h;A 88%
B n/a
2695-47-8

6-Bromo-1-hexene

111-25-1

1-bromo-hexane

Conditions
ConditionsYield
With hydrogen; 1,5-hexadienerhodium(I)-chloride dimer In hexane for 4h; Ambient temperature; pH=7.6;78%
With hydrogen at 25℃; under 760.051 Torr; for 0.166667h; Catalytic behavior; Reagent/catalyst; Time;
111-27-3

hexan-1-ol

A

6151-90-2

dihexyl phosphonate

B

111-25-1

1-bromo-hexane

Conditions
ConditionsYield
With phosphorus tribromide In diethyl ether at 0 - 25℃; for 6h;A 12.8%
B 75.3%
75-25-2

Bromoform

83498-70-8

2-(hexyloxy)-1,3-dioxolane

A

96-49-1

[1,3]-dioxolan-2-one

B

111-25-1

1-bromo-hexane

C

6065-67-4

formic acid-(2-bromo-ethyl ester)

D

66-25-1

hexanal

E

2-bromoethyl hexyl carbonate

F

74-95-3

1,2-dibromomethane

Conditions
ConditionsYield
dibenzoyl peroxide at 100℃; for 2h; Rate constant; Product distribution; other temperature;A n/a
B n/a
C n/a
D n/a
E 60%
F n/a
...Expand
75-25-2

Bromoform

2-(hexyloxy)-m-dioxane

A

2453-03-4

trimethylene carbonate

B

111-25-1

1-bromo-hexane

C

53452-10-1

3-Brompropylformiat

D

66-25-1

hexanal

E

3-bromopropyl hexyl carbonate

F

74-95-3

1,2-dibromomethane

Conditions
ConditionsYield
dibenzoyl peroxide at 100℃; for 2h; Rate constant; Product distribution; other temperature;A n/a
B n/a
C n/a
D n/a
E 56%
F n/a
...Expand
3377-87-5

3-bromohexane

111-25-1

1-bromo-hexane

Conditions
ConditionsYield
50%
112-25-4

2-hexyloxyethanol

A

111-25-1

1-bromo-hexane

B

82175-70-0

(2-bromo-ethyl)-hexyl ether

Conditions
ConditionsYield
With dibromo sulfoxide; urea In 1,2-dichloro-benzene at 30 - 50℃; for 14h; Product distribution / selectivity;A n/a
B 13.5%
592-41-6

1-hexene

111-25-1

1-bromo-hexane

Conditions
ConditionsYield
With hydrogen bromide unter der Einwirkung von stillen elektrischen Entlandungen;

1-Bromo hexane Specification

The 1-Bromo hexane, with the CAS registry number 111-25-1, is also known as n-Hexyl bromide. It belongs to the product categories of Industrial/Fine Chemicals; Intermediates; Alkyl Bromide; Bromine Compounds; Alkyl Bromides; Monofunctional & alpha,omega-Bifunctional Alkanes; Monofunctional Alkanes. Its EINECS registry number is 203-850-2. This chemical's molecular formula is C6H13Br and molecular weight is 165.07. What's more, its IUPAC name is the same with its product name. It is a liquid organohalide and its refractive index is 1.4478 (20 °C, D). This chemical can be prepared by Bromine with Heptanoic acid and this reaction needs reagent perchloromethane. It should be kept in a cold and dry place.

Physical properties about 1-Bromo hexane are: (1)ACD/LogP: 3.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.8; (4)ACD/LogD (pH 7.4): 3.8; (5)ACD/BCF (pH 5.5): 458.84; (6)ACD/BCF (pH 7.4): 458.84; (7)ACD/KOC (pH 5.5): 2797.84; (8)ACD/KOC (pH 7.4): 2797.84; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.446; (14)Molar Refractivity: 37.57 cm3; (15)Molar Volume: 140.7 cm3; (16)Surface Tension: 27.7 dyne/cm; (17)Density: 1.172 g/cm3; (18)Flash Point: 57.2 °C; (19) Enthalpy of Vaporization: 37.55 kJ/mol ; (20)Boiling Point: 154.9 °C at 760 mmHg; (21) Vapour Pressure: 4 mmHg at 25 °C.

Uses of 1-Bromo hexane: (1) it is used as solvents and organic synthesis intermediates; (2) it is used to manufacture pharmaceuticals and organic. For example, it can react with Piperidine to get 1-Hexyl-piperidine. The reaction occurs with reagent potassium carbonate, solvent butan-2-one and other condition of heating for 7 hours. The yield is 83 %.

1-Bromohexane can react with Piperidine to get 1-Hexyl-piperidine.

When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system or other mucous membranes. What's more, it's flammable. Therefore, you should wear suitable protective clothing. And in case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: BrCCCCCC
(2) InChI: InChI=1S/C6H13Br/c1-2-3-4-5-6-7/h2-6H2,1H3
(3) InChIKey: MNDIARAMWBIKFW-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mammal (species unspecified) LC50 inhalation 13600mg/m3 (13600mg/m3)   Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 18(4), Pg. 55, 1974.
mouse LD50 intraperitoneal 1226mg/kg (1226mg/kg)   Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 20(12), Pg. 52, 1976.
rat LC50 inhalation 550gm/m3/30M (550000mg/m3)   Fiziologicheski Aktivnye Veshchestva. Physiologically Active Substances. Vol. 7, Pg. 35, 1975.

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