3D Mol Similar

1-Bromooctadecane

: Iupac Name：1-bromooctadecane; CAS No.: 112-89-0; Molecular Weight：333.39038; Modify Date.: 2022-11-29 09:36; Introduction:
1-Bromooctadecane (CAS 112-89-0) is a colorless to pale yellow liquid with a molecular formula of C18H37Br. It has a molecular weight of 345.39 g/mol. This chemical is insoluble in water, but it is soluble in organic solvents such as ethanol and acetone. It has a boiling point of approximately 320°C and a melting point of around -10°C. 1-Bromooctadecane is primarily used as a chemical intermediate in various industries.

Applicable Fields
1-Bromooctadecane is commonly used in the following fields:

1. Organic Synthesis: It serves as a starting material for the synthesis of various organic compounds, including surfactants, lubricants, and pharmaceuticals. The mechanism of action involves its ability to undergo substitution reactions, where the bromine atom is replaced by other functional groups.

2. Coatings and Adhesives: It is used as a component in coatings and adhesives to improve their performance and durability. The mechanism of action involves its ability to enhance the adhesion between the coating or adhesive and the substrate.

3. Surfactants: It can be used as a surfactant in cleaning products and detergents. Its mechanism of action involves reducing the surface tension of water, allowing it to spread more easily and improve the wetting and cleaning properties of the product.

Storage Conditions
Store in a cool and dry place.
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1. Names and Identifiers

: 1.1 Name; 1-Bromooctadecane; 1.2 Synonyms; 1-BROMOOCTADECANE 1-bromo-octadecane 1-BROMOOCTADECANE pure 1-octadecyl bromide bromooctadecane EINECS 204-013-4 MFCD00000231 N-OCTADECYL BROMIDE NSC 5542 Octadecane, 1-bromo- Octadecane,1-bromo octadecanyl bromide Octadecyl bromide, Stearyl bromide OCTADECYL BROMIDE STEARYL BROMIDE; View all

1.3 CAS No.: 112-89-0

1.4 CID: 8218

1.5 EINECS(EC#): 204-013-4

1.6 Molecular Formula: C18H37Br (isomer)

1.7 Inchi: InChI=1S/C18H37Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-18H2,1H3

1.8 InChIkey: WSULSMOGMLRGKU-UHFFFAOYSA-N

1.9 Canonical Smiles: CCCCCCCCCCCCCCCCCCBr

1.10 Isomers Smiles: CCCCCCCCCCCCCCCCCCBr

2. Properties

2.1 Density: 0.976

2.1 Melting point: 20-23℃

2.1 Boiling point: 214-216℃ (12 mmHg)

2.1 Refractive index: 1.462-1.464

2.1 Flash Point: 91 C

2.1 Precise Quality: 332.20800

2.1 PSA: 0.00000

2.1 logP: 7.64280

2.1 Appearance: Yellow Low Melting Solid

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: Yellowish low melting solid

2.4 Color/Form: Yellow

2.5 Water Solubility: insoluble

2.6 Stability: Stable under normal temperatures and pressures.

2.7 StorageTemp: 2-8°C

3. Use and Manufacturing

3.1 Methods of Manufacturing: From the reaction of stearyl alcohol and hydrogen bromide. Heat the alcohol to 100°C, pass in dry hydrogen bromide, and keep the reaction temperature at 100-120°C until the solution no longer absorbs hydrogen bromide. The bromide is separated into layers, the organic phase is washed with concentrated sulfuric acid, the bromide after separating the acid solution is mixed with an equal volume of 90% methanol, washed with ammonia water to make the bromide alkaline, and then washed with 90% methanol, with anhydrous Calcium chloride is dry. Finally, vacuum distillation, collecting 209-211°C (1.33kPa) distillate is the finished product, and the yield is 90%.

4. Safety and Handling

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S24/25

4.1 Hazard Declaration: H315

4.1 RIDADR: 50kgs

4.1 Caution Statement: P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, P362

4.1 WGK Germany: 3

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention.
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 90 MHz in CDCl3

Predict 1H proton NMR

IR : liquid film

Raman : 4880 A,200 M,liquid

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

112-89-0Total: 10 Synthesis Route

112-92-5 216 Suppliers

112-89-0 159 Suppliers

Literatures:
Basabe; De Roman; Marcos; Diez; Blanco; Bodero; Mollinedo; Sierra; Urones European Journal of Medicinal Chemistry, 2010 , vol. 45, # 9 p. 4258 - 4269
Yield: ~97%

18748-98-6 4 Suppliers

112-89-0 159 Suppliers

Literatures:
Tanaka, Akira; Oritani, Takayuki Tetrahedron Letters, 1997 , vol. 38, # 41 p. 7223 - 7224
Yield: ~96%

65598-06-3

112-89-0 159 Suppliers

Literatures:
Tanaka, Akira; Oritani, Takayuki Tetrahedron Letters, 1997 , vol. 38, # 41 p. 7223 - 7224
Yield: ~89%

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8. Other Information

8.0 Usage: 1-Bromooctadecane is used in the preparation of shortened single-walled carbon nanotubes (s-SWCNTs). It is utilized to prepare octadecane in the presence of sodium borohydride as a catalyst. It is involved as a raw material for the preparation of dimethyldistearylammonium bromide, which is a bentonite modifier.

8.1 Storage Conditions: From the reaction of stearyl alcohol and hydrogen bromide. Heat the alcohol to 100°C, pass in dry hydrogen bromide, and keep the reaction temperature at 100-120°C until the solution no longer absorbs hydrogen bromide. The bromide is separated into layers, the organic phase is washed with concentrated sulfuric acid, the bromide after separating the acid solution is mixed with an equal volume of 90% methanol, washed with ammonia water to make the bromide alkaline, and then washed with 90% methanol, with anhydrous Calcium chloride is dry. Finally, vacuum distillation, collecting 209-211°C (1.33kPa) distillate is the finished product, and the yield is 90%.

8.2 Manufacturing Info: Octadecane, 1-bromo-: ACTIVE

9. Computational chemical data

Molecular Weight: 333.39038g/mol
Molecular Formula: C₁₈H₃₇Br
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 332.20786
Monoisotopic Mass: 332.20786
Complexity: 145
Rotatable Bond Count: 16
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 0
Topological Polar Surface Area: 0
Heavy Atom Count: 19
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
CACTVS Substructure Key Fingerprint: AAADcfB4AAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGABAAAABSACAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAIAAAAAAAAAAAAAAAEAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

10. Question & Answer

What are the properties and applications of 1-Bromooctadecane? Jul 11 2023
1-Bromooctadecane, also known as 1-Bromooctadecane, is a white to light gray crystalline powder at room temperature and pressure. It is a bromo compound with a long alkyl chain, belonging to low-melti..
What is the application and price of 1-Bromooctadecane? Jun 16 2022
Although the application of 1-Bromooctadecane products is not as extensive as that of Bromooctadecane products, it is still a very important chemical product with multiple effects. When purchasing 1-B..

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