Silacyclohexane, 1-chloro-

Base Information

• Chemical Name: Silacyclohexane, 1-chloro-
• CAS No.: 18339-91-8
• Molecular Formula: C5H11ClSi
• Molecular Weight: 134.681
• DSSTox Substance ID: DTXSID40777986
• Mol file: 18339-91-8.mol

Synonyms:Silacyclohexane, 1-chloro-;18339-91-8;CID 12559661;1-chloro-1-silacyclohexane;SCHEMBL7755745;DTXSID40777986

Chemical Property of Silacyclohexane, 1-chloro-

Chemical Property:

• Vapor Pressure: 9.66mmHg at 25°C
• Boiling Point: 135.2oC at 760 mmHg
• Flash Point: 22.3oC
• PSA: 0.00000
• LogP: 2.13290
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 133.0240295
• Heavy Atom Count: 7
• Complexity: 50

Purity/Quality:

98% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC[Si](CC1)Cl
• General Description: 1-Chloro-1-silacyclohexane exists as a mixture of two chair conformers (axial and equatorial) in the gas and liquid phases, with the axial conformer being energetically favored over the equatorial one by approximately -0.50 ± 0.15 kcal mol^-1. This preference arises primarily from electrostatic stabilization, despite steric and conjugation effects disfavoring the axial form. The conformational behavior is consistent across halogenated silacyclohexanes (Cl, Br, I), with axial preference contrasting the equatorial trend seen in analogous cyclohexane derivatives. Quantum-chemical calculations (CCSD(T), MP2, DFT) and experimental methods (gas electron diffraction, Raman spectroscopy, NMR) confirm this equilibrium.

Technology Process of Silacyclohexane, 1-chloro-

There total 3 articles about Silacyclohexane, 1-chloro- which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 58.0%

1-phenyl-1-silacyclohexane (85125-33-3) → 1-chloro-1-silacyclohexane (18339-91-8)

Guidance literature:

With hydrogenchloride; at -78 ℃; for 48h; Inert atmosphere; Schlenk technique; Sealed tube;

DOI:10.1021/om4005725

Reference yield:

pentamethylenebis(magnesium bromide) (23708-48-7) → 1-chloro-1-silacyclohexane (18339-91-8)

Guidance literature:

With diethyl ether; trichlorosilane;

DOI:10.1021/ja01652a036

Reference yield:

1,5-dibromo-pentane (111-24-0) → 1-chloro-1-silacyclohexane (18339-91-8)

Guidance literature:

With trichlorosilane; magnesium; Yield given. Multistep reaction; 1.) Et₂O;

DOI:10.1021/je00043a037

upstream raw materials:

pentamethylenebis(magnesium bromide)

1,5-dibromo-pentane

1-phenyl-1-silacyclohexane

Downstream raw materials:

1-Chloro-1-(4-methoxy-butyl)-silinane

1-Chloro-1-octyl-silinane

1-Chloro-1-(3-methoxy-propyl)-silinane

1-(Cyclohex-1-enylmethoxy)-silinane

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