1-(trans-4-Hexylcyclohexyl)-4-isothiocyanatobenzene

Base Information

• Chemical Name: 1-(trans-4-Hexylcyclohexyl)-4-isothiocyanatobenzene
• CAS No.: 92444-14-9
• Molecular Formula: C19H27NS
• Molecular Weight: 301.496
• Hs Code.: 2930909090
• European Community (EC) Number: 624-656-8
• DSSTox Substance ID: DTXSID90392603
• Nikkaji Number: J624.175A,J2.966.963E,J818.273F
• Mol file: 92444-14-9.mol

Synonyms:1-(4-hexylcyclohexyl)-4-isothiocyanatobenzene;6CHBT compound

Chemical Property of 1-(trans-4-Hexylcyclohexyl)-4-isothiocyanatobenzene

Chemical Property:

• Vapor Pressure: 7.95E-07mmHg at 25°C
• Melting Point: 12.6 °C
• Refractive Index: n20/D 1.532(lit.)
• Boiling Point: 418.5°C at 760 mmHg
• Flash Point: 113 °C
• PSA: 44.45000
• Density: 0.977 g/mL at 25 °C(lit.)
• LogP: 6.66510
• XLogP3: 8.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 301.18642104
• Heavy Atom Count: 21
• Complexity: 319

Purity/Quality:

99% ^*data from raw suppliers

1-(trans-4-Hexylcyclohexyl)-4-isothiocyanatobenzene liquid crystal (nematic), 99% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 23-26-28-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC1CCC(CC1)C2=CC=C(C=C2)N=C=S

Technology Process of 1-(trans-4-Hexylcyclohexyl)-4-isothiocyanatobenzene

There total 2 articles about 1-(trans-4-Hexylcyclohexyl)-4-isothiocyanatobenzene 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:

[4-(4-Hexyl-cyclohexyl)-phenyl]-dithiocarbamic acid; compound with triethyl-amine → 4-(trans-4′-n-hexylcyclohexyl)isothiocyanatobenzene (92444-14-9)

Guidance literature:

With chloroformic acid ethyl ester; In triethylamine;

Reference yield:

4-(trans-4'-hexylcyclohexyl)aniline → 4-(trans-4′-n-hexylcyclohexyl)isothiocyanatobenzene (92444-14-9)

Guidance literature:

Multi-step reaction with 2 steps

2: ClCOOEt / triethylamine

With chloroformic acid ethyl ester; In triethylamine;

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