[1,1'-Biphenyl]-4-carbonitrile, 4'-(heptyloxy)-

Base Information

• Chemical Name: [1,1'-Biphenyl]-4-carbonitrile, 4'-(heptyloxy)-
• CAS No.: 52364-72-4
• Molecular Formula: C20H23NO
• Molecular Weight: 293.409
• Hs Code.: 29269090
• European Community (EC) Number: 257-876-4
• DSSTox Substance ID: DTXSID4068747
• Nikkaji Number: J149.513E
• Wikidata: Q72481455
• Mol file: 52364-72-4.mol

Synonyms:52364-72-4;4'-Heptyloxy-4-cyanobiphenyl;[1,1'-Biphenyl]-4-carbonitrile, 4'-(heptyloxy)-;4'-(Heptyloxy)-[1,1'-biphenyl]-4-carbonitrile;4-Cyano-4'-heptyloxybiphenyl;4'-(heptyloxy)biphenyl-4-carbonitrile;4-(4-heptoxyphenyl)benzonitrile;7COB;4-Heptyloxycyanodiphenyl;4-cyano-4'-n-heptyloxybiphenyl;7OCB;4-Cyano-4'-heptoxybiphenyl;4-heptyloxy-4'-cyanobiphenyl;4'-(Heptyloxy)-4-biphenylcarbonitrile;Ro CB 5324;4-(4-Heptyloxyphenyl)benzonitrile;EINECS 257-876-4;BRN 2217183;D 107;4'-(Heptyloxy)(1,1'-biphenyl)-4-carbonitrile;4'-(Heptyloxy)-(1,1'-biphenyl)-4-carbonitrile;(1,1'-Biphenyl)-4-carbonitrile, 4'-(heptyloxy)-;4-heptyloxy-4-cyanobiphenyl;4'-(Heptyloxy)[1,1'-biphenyl]-4-carbonitrile;4-Cyano-4\'-heptyloxybiphenyl;SCHEMBL2463814;DTXSID4068747;4'-Heptyloxy-4-biphenylcarbonitrile;4-Heptyloxy-4'-biphenylcarbonitrile;MFCD00134146;STK664285;AKOS001483290;DS-6478;LS-44205;C1606;CS-0152144;FT-0640065;4-Heptyloxy-[1,1'-biphenyl]-4'-carbonitrile;D81859;4'-(Heptyloxy)[1,1'-biphenyl]-4-carbonitrile #;A829046;J-513739

Chemical Property of [1,1'-Biphenyl]-4-carbonitrile, 4'-(heptyloxy)-

Chemical Property:

• Melting Point: 54-57 °C(lit.)
• Boiling Point: 442.9 °C at 760 mmHg
• Flash Point: 185.1 °C
• PSA: 33.02000
• Density: 1.04 g/cm³
• LogP: 5.57448
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: almost transparency in Toluene
• XLogP3: 6.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 293.177964357
• Heavy Atom Count: 22
• Complexity: 329

Purity/Quality:

98% ^*data from raw suppliers

4''-(Heptyloxy)-[1,1''-biphenyl]-4-carbonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCCCCOC1=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'-(heptyloxy)-

There total 7 articles about [1,1'-Biphenyl]-4-carbonitrile, 4'-(heptyloxy)- 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: 88.0%

4-bromo-4'-n-heptyloxybiphenyl (63619-65-8) → 4'-(heptyloxy)(1,1'-biphenyl)-4-carbonitrile (52364-72-4)

Guidance literature:

With iodophenylbis(triphenylphosphine)palladium; In N,N-dimethyl-formamide; for 2h; Heating;

Reference yield: 63.0%

1-Bromoheptane (629-04-9) + 4-Cyano-4'-hydroxybiphenyl (19812-93-2) → 4'-(heptyloxy)(1,1'-biphenyl)-4-carbonitrile (52364-72-4)

Guidance literature:

With sodium isopropylate; In isopropyl alcohol; for 1h; Heating;

Reference yield:

4'-nitro-(1,1'-biphenyl)-4-carbonitrile (31835-63-9) → 4'-(heptyloxy)(1,1'-biphenyl)-4-carbonitrile (52364-72-4)

Guidance literature:

Multi-step reaction with 3 steps

1: 70 percent / SnCl₂, conc.HCl / propan-2-ol / 0.17 h / Heating

2: NaNO₂, 10percent aq. H₂SO₄ / acetic acid / Heating

3: 63 percent / sodium isopropoxide / propan-2-ol / 1 h / Heating

With hydrogenchloride; sulfuric acid; sodium isopropylate; tin(ll) chloride; sodium nitrite; In acetic acid; isopropyl alcohol;

upstream raw materials:

1-Bromoheptane

4-Cyano-4'-hydroxybiphenyl

4-bromo-4'-n-heptyloxybiphenyl

4'-nitro-(1,1'-biphenyl)-4-carbonitrile

Downstream raw materials:

4-(heptyloxy)-4'-biphenylcarboxylic acid

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