1-Isothiocyanato-4-(trans-4-octylcyclohexyl)benzene

Base Information

• Chemical Name: 1-Isothiocyanato-4-(trans-4-octylcyclohexyl)benzene
• CAS No.: 92412-69-6
• Molecular Formula: C₂₁H₃₁NS
• Molecular Weight: 329.55
• Hs Code.: 2930909090
• European Community (EC) Number: 685-060-1
• DSSTox Substance ID: DTXSID80399025
• Nikkaji Number: J1.308.322C,J1.898.970K
• Mol file: 92412-69-6.mol

Synonyms:92412-69-6;1-ISOTHIOCYANATO-4-(TRANS-4-OCTYLCYCLOHEXYL)BENZENE;SCHEMBL3799918;SCHEMBL3799919;DTXSID80399025;AKOS015889310;4-(4-Octylcyclohexyl)phenyl isothiocyanate;1-(trans-4-octylcyclohexyl)-4-isothiocyanatobenzene;4-(4alpha-Octylcyclohexane-1beta-yl)phenyl isothiocyanate

Chemical Property of 1-Isothiocyanato-4-(trans-4-octylcyclohexyl)benzene

Chemical Property:

• Refractive Index: 1.553
• PSA: 44.45000
• LogP: 7.44530
• XLogP3: 9.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 9
• Exact Mass: 329.21772117
• Heavy Atom Count: 23
• Complexity: 345

Purity/Quality:

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCC1CCC(CC1)C2=CC=C(C=C2)N=C=S

Technology Process of 1-Isothiocyanato-4-(trans-4-octylcyclohexyl)benzene

There total 2 articles about 1-Isothiocyanato-4-(trans-4-octylcyclohexyl)benzene 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-Octyl-cyclohexyl)-phenyl]-dithiocarbamic acid; compound with triethyl-amine → 4-(trans-4'-n-octylcyclohexyl)isothiocyanatobenzene (92412-69-6)

Guidance literature:

With chloroformic acid ethyl ester; In triethylamine;

Reference yield:

4-(4-Octyl-cyclohexyl)-phenylamine → 4-(trans-4'-n-octylcyclohexyl)isothiocyanatobenzene (92412-69-6)

Guidance literature:

Multi-step reaction with 2 steps

2: ClCOOEt / triethylamine

With chloroformic acid ethyl ester; In triethylamine;

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