Basic information
- Name:
1-Bromooctane
- CAS No.:
111-83-1
- Molecular Structure:
- Formula:
- C8H17Br
- Molecular Weight:
- 193.12
- 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
- Appearance:
- clear colourless to yellow-brown liquid
- Risk Codes:
- 36/37/38
- Safety Description:
- 23-24/25 Details
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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%.
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. |
