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1-Bromooctane
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Name

1-Bromooctane

 EINECS 203-912-9
CAS No. 111-83-1 Density 1.111 g/cm3
PSA 0.00000 LogP 3.74180
Solubility insoluble Melting Point -55 °C
Formula C8H17Br Boiling Point 200.9 °C at 760 mmHg
Molecular Weight 193.127 Flash Point 78.3 °C
Transport Information N/A Appearance clear colourless to yellow-brown liquid
Safety 23-24/25 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 111-83-1 (1-Bromooctane) Hazard Symbols 36/37/38:;
Synonyms

1-Bromo Octane;1-Octylbromide;Octyl bromide;Octane, 1-bromo-;N-bromooctane;

Article Data 154

1-Bromooctane Synthetic route

463-11-6

1-Fluoro-octane

111-83-1

1-bromo-octane

Conditions
ConditionsYield
With dibromobis(cyclopentadienyl)titanium(IV); triisobutylaluminum; 1,2-dibromomethane In hexane at 20℃; for 24h; Reagent/catalyst;99%
With hydrogen bromide; cetyltributylphosphonium bromide at 130℃; for 8.5h;86%
With magnesium bromide In diethyl ether at 25℃; for 10h;41 % Chromat.
With aluminum tri-bromide In chlorobenzene at 20℃; for 1h;
111-87-5

octanol

111-83-1

1-bromo-octane

Conditions
ConditionsYield
With carbon tetrabromide; polystyrene-supported triphenylphosphine In chloroform at 20℃; for 0.333333h;98%
With sulfuric acid; hydrogen bromide In water at 60℃; Temperature; Flow reactor; Green chemistry;98%
With 1-(2-OPPh2-propyl)-3-methylimidazolium hexafluorophosphate; bromine at 80℃; for 2h;96%
103514-65-4

C14H35N3PS(1+)

111-83-1

1-bromo-octane

Conditions
ConditionsYield
With bromide In N,N-dimethyl-formamide96%
16156-52-8

n-octyl methanesulfonate

111-83-1

1-bromo-octane

Conditions
ConditionsYield
With potassium bromide; O3Si(CH2)3P(C4H9)3Br; silica gel In carbon dioxide; water at 70℃; under 97509.8 Torr; for 5h;95%
With potassium bromide; tributylphosphonium salts bonded to .. In water; toluene at 60℃; Rate constant; variation of catalists;
With 2-hexadecyl-1,3-bis-(1,4,7,10-tetraoxa-13-azacyclopentadecan-13-yl)propane; sodium bromide In toluene at 50℃; Rate constant; also with KBr; further phase-transfer catalysts;
111-66-0

oct-1-ene

A

111-83-1

1-bromo-octane

B

557-35-7, 60251-57-2

2-bromooctane

Conditions
ConditionsYield
With hydrogen bromide In hexane at 24.9℃; for 48h; Mechanism; Product distribution; other reagent concentrations and other reaction temperatures;A 95%
B 5%
With borane; bromine; sodium methylate 1.) THF, 0 deg C, 2.) 0 deg C, 3.) MeOH, 0 deg C; Yield given. Multistep reaction;
3386-35-4

1-octyl p-toluenesulfonate

111-83-1

1-bromo-octane

Conditions
ConditionsYield
With 1-n-butyl-3-methylimidazolim bromide at 50℃; for 5h; Inert atmosphere; Green chemistry;93%
With lithium bromide
88738-43-6

methoxymethyl octyl ether

111-83-1

1-bromo-octane

Conditions
ConditionsYield
With phosphotungstic acid; tetrabutylammomium bromide at 130 - 142℃; for 0.0333333h; Microwave irradiation; Ionic liquid; chemoselective reaction;91%
With tetrabutylammomium bromide; 1-(n-butyl)-3-methylimidazolium tetrachloroindate at 135 - 140℃; for 0.0666667h; Microwave irradiation; Neat (no solvent); chemoselective reaction;82%
929-56-6

1-methoxyoctane

111-83-1

1-bromo-octane

Conditions
ConditionsYield
With hydrogen bromide; phosphorus tribromide at 125℃; for 0.666667h;90%
111-85-3

1-Chlorooctane

111-83-1

1-bromo-octane

Conditions
ConditionsYield
With calcium bromide; tetrahexylammonium bromide at 110℃; for 24h;89%
With pyridine; tributyltin bromide at 100℃; Thermodynamic data; Equilibrium constant; Δ G;
With lithium bromide; tetrahexylammonium bromide In water at 98℃; for 72h; various metal halide salts; bromine-chloride exchange;
796965-95-2

ethoxymethyl octyl ether

111-83-1

1-bromo-octane

Conditions
ConditionsYield
With phosphotungstic acid; tetrabutylammomium bromide at 130 - 142℃; for 0.0333333h; Microwave irradiation; Ionic liquid; chemoselective reaction;89%
With tetrabutylammomium bromide; 1-(n-butyl)-3-methylimidazolium tetrachloroindate at 135 - 140℃; for 0.0666667h; Microwave irradiation; Neat (no solvent); chemoselective reaction;83%

1-Bromooctane Consensus Reports

Reported in EPA TSCA Inventory.

1-Bromooctane Specification

The IUPAC name of this chemical is 1-Bromooctane. With the CAS registry number 111-83-1 and EINECS registry number 203-912-9, it is also named as 2-Octyl bromide. In addition, the molecular formula is C8H17Br and the molecular weight is 193.12. It is a kind of clear colourless to yellow-brown liquid and belongs to the classes of Bromine Compounds; Alkyl Bromides; Monofunctional & alpha,omega-Bifunctional Alkanes; Monofunctional Alkanes; Bromine chemicals.

Physical properties about this chemical are: (1)ACD/LogP: 4.87; (2)ACD/LogD (pH 5.5): 4.87; (3)ACD/LogD (pH 7.4): 4.87; (4)ACD/BCF (pH 5.5): 2946.56; (5)ACD/BCF (pH 7.4): 2946.56; (6)ACD/KOC (pH 5.5): 10590.85; (7)ACD/KOC (pH 7.4): 10590.85; (8)#Freely Rotating Bonds: 6; (9)Polar Surface Area: 0 Å2; (10)Index of Refraction: 1.451; (11)Molar Refractivity: 46.84 cm3; (12)Molar Volume: 173.7 cm3; (13)Polarizability: 18.57 ×10-24cm3; (14)Surface Tension: 28.8 dyne/cm; (15)Density: 1.111 g/cm3; (16)Flash Point: 78.3 °C; (17)Enthalpy of Vaporization: 41.92 kJ/mol; (18)Boiling Point: 200.9 °C at 760 mmHg; (19)Vapour Pressure: 0.45 mmHg at 25°C.

Preparation of 1-Bromooctane: it can be prepared by octanol and hydrobromic acid. At first, use sulfuric acid to dissolve the sodium bromide. Then add octanol into the solution and heat it about 7-8 hours with refluxing. After the reaction, seperate the organic phase and wash it with water and concentrated sulfuric acid. You can get the product via drying and distillation. The yield is above 90%.

1-Bromooctane can be prepared by octanol and hydrobromic acid

Uses of 1-Bromooctane: it can be used in organic synthesis.And it can react with quinolin-8-ol to get 8-octyloxy-quinoline. This reaction will need reagents KOH and 2 percent Aliquat. The reaction time is 2 hours at reaction temperature of 85 °C. The yield is about 90%.

1-Bromooctane can react with quinolin-8-ol to get 8-octyloxy-quinoline

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. During using it, you should avoid contact with skin and eyes. And you should not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer).

You can still convert the following datas into molecular structure:
(1)SMILES: BrCCCCCCCC
(2)InChI: InChI=1/C8H17Br/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3
(3)InChIKey: VMKOFRJSULQZRM-UHFFFAOYAC

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin 8mL/kg (8mL/kg)   American Industrial Hygiene Association Journal. Vol. 30, Pg. 470, 1969.
rat LD50 oral 4490uL/kg (4.49mL/kg)   American Industrial Hygiene Association Journal. Vol. 30, Pg. 470, 1969.

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