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Basic Information

Molecular Structure:
CAS No.:	111-83-1
Name:	1-Bromooctane
Article Data:	154

Formula:	C₈H₁₇Br
Molecular Weight:	193.127
Synonyms:	1-Bromo Octane;1-Octylbromide;Octyl bromide;Octane, 1-bromo-;N-bromooctane;
EINECS:	203-912-9
Density:	1.111 g/cm³
Melting Point:	-55 °C
Boiling Point:	200.9 °C at 760 mmHg
Flash Point:	78.3 °C
Solubility:	insoluble
Appearance:	clear colourless to yellow-brown liquid
Hazard Symbols:	36/37/38:;
Risk Codes:	36/37/38
Safety:	23-24/25
PSA:	0.00000
LogP:	3.74180

Synthetic route

: 463-11-6
1-Fluoro-octane

: 111-83-1
1-bromo-octane

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
With bromide In N,N-dimethyl-formamide	96%

: 16156-52-8
n-octyl methanesulfonate

: 111-83-1
1-bromo-octane

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
With hydrogen bromide; phosphorus tribromide at 125℃; for 0.666667h;	90%

: 111-85-3
1-Chlorooctane

: 111-83-1
1-bromo-octane

Conditions

Conditions	Yield
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

Conditions	Yield
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%

Raw Materials

629-27-6

2943-75-1

14866-33-2

92273-73-9

463-11-6

111-88-6

Downstream Products

111-85-3

111-66-0

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Consensus Reports

Reported in EPA TSCA Inventory.

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%.

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.