1-Bromooctane
- Iupac Name：1-bromooctane
- CAS No.：111-83-1
- Molecular Weight：193.12458
- Introduction: In organic syntheses.
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1. Names and Identifiers
- 1.1 Name
- 1-Bromooctane
- 1.2 CAS No.
- 111-83-1
- 1.3 CID
- 8140
- 1.4 EINECS(EC#)
- 203-912-9
- 1.5 Molecular Formula
- C8H17Br (isomer)
- 1.6 Inchi
- InChI=1S/C8H17Br/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3
- 1.7 InChkey
- VMKOFRJSULQZRM-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CCCCCCCCBr
- 1.9 Isomers Smiles
- CCCCCCCCBr
2. Properties
- 3.1 Density
- 1.118
- 3.1 Melting point
- -55℃
- 3.1 Boiling point
- 201℃
- 3.1 Refractive index
- 1.4508-1.4528
- 3.1 Flash Point
- 78℃
- 3.1 Vapour pressure
- 0.45mmHg at 25°C
- 3.1 Precise Quality
- 192.05100
- 3.1 PSA
- 0.00000
- 3.1 logP
- 3.74180
- 3.1 Solubility
- insoluble
- 3.2 VaporDensity
- 6.7 (vs air)
- 3.3 Appearance
- Colorless Clear Liquid
- 3.4 Chemical Properties
- CLEAR COLOURLESS TO YELLOW-BROWN LIQUID
- 3.5 Color/Form
- Clear colorless to yellow-brown
- 3.6 Water Solubility
- insoluble
- 3.7 Stability
- Stable under normal temperatures and pressures.
- 3.8 StorageTemp
- Store below +30°C.
3. Use and Manufacturing
- 4.1 Purification Methods
- Shake the bromide with H2SO4, wash it with water, dry with K2CO3 and fractionally distil it. [Beilstein 1 IV 422.] 1-Bromooctane Preparation Products And Raw materials Raw materials
- 4.2 Storage
- Ambient temperatures.
- 4.3 Usage
- In organic syntheses.
4. Safety and Handling
- 5.1 Risk Statements
- R36/37/38
- 5.1 Safety Statements
- S24/25
- 5.1 Packing Group
- III
- 5.1 Hazard Class
- 9
- 5.1 WGK Germany
- 3
- 5.1 RTECS
- RG8575000
- 5.1 Safety
- Risk Statements:36/37/38
36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements:23-24/25
23:Do not breathe gas/fumes/vapor/spray (appropriate wording
to be specified by the manufacturer)
24/25:Avoid contact with skin and eyes
WGK Germany:3
HS Code:29033036
- 5.2 Specification
-
CLEAR COLOURLESS TO YELLOW-BROWN LIQUID
Safety Statements:23-24/25
23:Do not breathe gas/fumes/vapor/spray (appropriate wording
to be specified by the manufacturer)
24/25:Avoid contact with skin and eyes
- 5.3 Toxicity
- LD50 orally in rats: 4.49 ml/kg (Smyth)
5. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |  |
| Signal word | Warning |
| Hazard statement(s) | H400 Very toxic to aquatic life |
| Precautionary statement(s) | |
| Prevention | P273 Avoid release to the environment. |
| Response | P391 Collect spillage. |
| Storage | none |
| Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
7. Synthesis Route
111-83-1Total: 7 Synthesis Route
9. Other Information
- 9.0 Usage
- 1-Bromooctane is used in organic synthesis. It is also used as an extraction solvent in the determination of volatile organic compounds present in water samples. Further, it is used in the preparation of quaternary ammonium chloride-modified poly(propylenimine) dendrimers.
- 9.1 Merck
- 14,6764
- 9.2 BRN
- 1733136
- 9.3 Chemical Properties
- CLEAR COLOURLESS TO YELLOW-BROWN LIQUID
- 9.4 Uses
- In organic syntheses.
- 9.5 Synthesis Reference(s)
- Chemistry Letters, 6, p. 1117, 1977
Journal of the American Chemical Society, 96, p. 8115, 1974 DOI: 10.1021/ja00833a048
Tetrahedron Letters, 28, p. 4445, 1987 DOI: 10.1016/S0040-4039(00)96534-1
- 9.6 Purification Methods
- Shake the bromide with H2SO4, wash it with water, dry with K2CO3 and fractionally distil it. [Beilstein 1 IV 422.]
10. Computational chemical data
- Molecular Weight：193.12458g/mol
- Molecular Formula：C8H17Br
- Compound Is Canonicalized：True
- XLogP3-AA：
- Exact Mass：192.05136
- Monoisotopic Mass：192.05136
- Complexity：43.8
- Rotatable Bond Count：6
- Hydrogen Bond Donor Count：0
- Hydrogen Bond Acceptor Count：0
- Topological Polar Surface Area：0
- Heavy Atom Count：9
- Defined Atom Stereocenter Count：0
- Undefined Atom Stereocenter Count：0
- Defined Bond Stereocenter Count：0
- Undefined Bond Stereocenter Count：0
- Isotope Atom Count：0
- Covalently-Bonded Unit Count：1
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