[1,1'-Biphenyl]-4-carbonitrile, 4'-heptyl-

Base Information

• Chemical Name: [1,1'-Biphenyl]-4-carbonitrile, 4'-heptyl-
• CAS No.: 41122-71-8
• Molecular Formula: C20H23N
• Molecular Weight: 277.409
• Hs Code.: 29269090
• European Community (EC) Number: 255-229-0
• DSSTox Substance ID: DTXSID0068280
• Nikkaji Number: J21.995I
• Wikidata: Q72481404
• Mol file: 41122-71-8.mol

Synonyms:4-heptyl-4'-cyanobiphenyl;K21 cpd

Chemical Property of [1,1'-Biphenyl]-4-carbonitrile, 4'-heptyl-

Chemical Property:

• Appearance/Colour: white crystals
• Melting Point: 30-32 °C
• Boiling Point: 420.9 °C at 760 mmHg
• Flash Point: 209.7 °C
• PSA: 23.79000
• Density: 1.01 g/cm³
• LogP: 5.73818
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: almost transparency in Toluene
• XLogP3: 6.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 7
• Exact Mass: 277.183049738
• Heavy Atom Count: 21
• Complexity: 310

Purity/Quality:

99%, ^*data from raw suppliers

4-Cyano-4’-heptylbiphenyl ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C#N
• Uses: Intermediates of Liquid Crystals

Technology Process of [1,1'-Biphenyl]-4-carbonitrile, 4'-heptyl-

There total 8 articles about [1,1'-Biphenyl]-4-carbonitrile, 4'-heptyl- 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: 84.5%

4-n-heptyl-4'-iodobiphenyl (75056-90-5) + copper(I) cyanide (544-92-3) → 4-heptyl-4'-cyanobiphenyl (41122-71-8)

Guidance literature:

In N,N-dimethyl-formamide; for 6h; Heating;

Reference yield: 83.0%

4'-Heptyl-biphenyl-4-carbaldehyde oxime (93972-15-7) → 4-heptyl-4'-cyanobiphenyl (41122-71-8)

Guidance literature:

With acetic anhydride; for 2h; Heating;

Reference yield:

1-([1,1'-biphenyl]-4-yl)heptan-1-one (59662-27-0) → 4-heptyl-4'-cyanobiphenyl (41122-71-8)

Guidance literature:

Multi-step reaction with 3 steps

1: 1) hydrazine hydrate, 2) KOH / 1) diethylene glycol, 130 deg C, 1 h, 2) diethylene glycol, 130 deg C, 2 h, then 160 deg C, 3 h

2: 1) TiCl₄, 2) hydroxylamine hydrochloride, pyridine / 1) CH₂Cl₂, 0 deg C, 30 min, 2) ethanol, reflux, 2 h

3: 83 percent / acetic anhydride / 2 h / Heating

With pyridine; potassium hydroxide; hydroxylamine hydrochloride; acetic anhydride; titanium tetrachloride; hydrazine hydrate;

upstream raw materials:

4-n-heptyl-4'-iodobiphenyl

copper(I) cyanide

4'-Heptyl-biphenyl-4-carbaldehyde oxime

biphenyl

Downstream raw materials:

4-(4-heptylphenyl)benzoic acid

4'-n-Heptyl-biphenyl-4-carbonsaeureamid

trans-{PtBr₂(4-heptyl-4'-cyanobiphenyl)2}

trans-{PtCl₂(4-heptyl-4'-cyanobiphenyl)2}