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1-Bromooctane structure
1-Bromooctane structure

1-Bromooctane

Iupac Name:1-bromooctane
CAS No.:111-83-1
Molecular Weight:193.12458
Introduction: In organic syntheses. View more+
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

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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