phenylcycloheptane

Base Information

• Chemical Name: phenylcycloheptane
• CAS No.: 4401-18-7
• Molecular Formula: C13H18
• Molecular Weight: 174.286
• NSC Number: 169438
• DSSTox Substance ID: DTXSID50305153
• Nikkaji Number: J80.818K
• Wikidata: Q82051632
• Mol file: 4401-18-7.mol

Synonyms:Phenylcycloheptane;cycloheptylbenzene;4401-18-7;NSC169438;Cycloheptane, phenyl-;ZQFWLIVWPCXOQT-UHFFFAOYSA-;DTXSID50305153;ZQFWLIVWPCXOQT-UHFFFAOYSA-N;NSC-169438;InChI=1/C13H18/c1-2-5-9-12(8-4-1)13-10-6-3-7-11-13/h3,6-7,10-12H,1-2,4-5,8-9H2

Chemical Property of phenylcycloheptane

Chemical Property:

• Vapor Pressure: 0.0171mmHg at 25°C
• Boiling Point: 263.1°C at 760 mmHg
• Flash Point: 106.4°C
• Density: 0.925g/cm³
• XLogP3: 5.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 174.140850574
• Heavy Atom Count: 13
• Complexity: 125

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCCC(CC1)C2=CC=CC=C2

Technology Process of phenylcycloheptane

There total 81 articles about phenylcycloheptane 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: 98.0%

cycloheptyl bromide (2404-35-5) + phenyllithium (591-51-5) → cycloheptane (291-64-5) + Cycloheptene (628-92-2,45509-99-7) + phenylcycloheptane (4401-18-7)

Guidance literature:

With N,N,N,N,-tetramethylethylenediamine; magnesium bromide; zinc(II) chloride; iron(III) chloride; In tetrahydrofuran; dibutyl ether; at 50 ℃; for 1h; Product distribution / selectivity;

Reference yield: 95.0%

cycloheptyl bromide (2404-35-5) + phenylmagnesium bromide (100-58-3) → cycloheptane (291-64-5) + Cycloheptene (628-92-2,45509-99-7) + phenylcycloheptane (4401-18-7)

Guidance literature:

With N,N,N,N,-tetramethylethylenediamine; (trimethylsilyl)methylmagnesium chloride; zinc(II) chloride; iron(III) chloride; In tetrahydrofuran; at 50 ℃; for 0.5h; Product distribution / selectivity;

Reference yield: 92.0%

cycloheptyl bromide (2404-35-5) + phenyllithium (591-51-5) → Cycloheptene (628-92-2,45509-99-7) + phenylcycloheptane (4401-18-7)

Guidance literature:

With N,N,N,N,-tetramethylethylenediamine; (trimethylsilyl)methylmagnesium chloride; zinc(II) chloride; iron(III) chloride; In tetrahydrofuran; at 50 ℃; for 0.5h; Product distribution / selectivity;

upstream raw materials:

1-Phenylcycloheptene

Cycloheptene

benzene

cycloheptanol

Downstream raw materials:

9H-fluorene

(4-nitrophenyl)cycloheptane

1-hydroperoxy-1-phenylcycloheptane

<2,4-Dinitrophenyl>-cycloheptan