2-Phenylhexanenitrile

Base Information Edit

Chemical Name:2-Phenylhexanenitrile
CAS No.:3508-98-3
Deprecated CAS:90355-13-8
Molecular Formula:C12H15N
Molecular Weight:173.258
Hs Code.:2926909090
European Community (EC) Number:423-460-8,801-876-4
NSC Number:41712
DSSTox Substance ID:DTXSID2052027
Nikkaji Number:J819.058E
Mol file:3508-98-3.mol

Synonyms:2-phenylhexanenitrile;3508-98-3;Benzeneacetonitrile, alpha-butyl-;alpha-Butylbenzeneacetonitrile;Benzeneacetonitrile, .alpha.-butyl-;EC 423-460-8;2-phenyl-hexanenitrile;2-phenylhexane nitrile;n-butylphenylacetonitrile;alpha-butyl phenylacetonitrile;SCHEMBL1445763;DTXSID2052027;NSC41712;NSC 41712;NSC-41712;AKOS016003232

Suppliers and Price of 2-Phenylhexanenitrile

Supply Marketing:Edit

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

Crysdot
2-Phenylhexanenitrile 95+%
1g
$ 772.00

American Custom Chemicals Corporation
2-PHENYL-HEXANENITRILE 95.00%
5MG
$ 501.53

Alichem
2-Phenylhexanenitrile
1g
$ 684.52

Total 9 raw suppliers

Chemical Property of 2-Phenylhexanenitrile Edit

Chemical Property:

Vapor Pressure:0.00595mmHg at 25°C
Refractive Index:1.501
Boiling Point:272.8 °C at 760 mmHg
Flash Point:121.9 °C
PSA：23.79000
Density:0.949 g/cm³
LogP:3.48398
Storage Temp.:2-8°C
Water Solubility.:37.7mg/L at 20℃
XLogP3:3.6
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:4
Exact Mass:173.120449483
Heavy Atom Count:13
Complexity:171

Purity/Quality:

99.9% ^*data from raw suppliers

2-Phenylhexanenitrile 95+% ^*data from reagent suppliers

Safty Information:

Pictogram(s): Xn,N
Hazard Codes:Xn,N
Statements: 22-50/53
Safety Statements: 23-60-61

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CCCCC(C#N)C1=CC=CC=C1

Technology Process of 2-Phenylhexanenitrile

There total 20 articles about 2-Phenylhexanenitrile 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%

: 140-29-4
phenylacetonitrile

: 71-36-3
butan-1-ol

: 3508-98-3
1-Cyano-1-phenylpentan

Guidance literature:: With [carbonylchlorohydrido{bis[2-(diphenylphosphinomethyl)ethyl]amino}ethylamino] ruthenium(II); potassium tert-butylate; In toluene; at 135 ℃; for 4h; Inert atmosphere;
DOI:10.1021/acscatal.7b01427

Reference yield: 98.0%

: 108-86-1,52753-63-6
bromobenzene

: 1309660-26-1
potassium 2-cyanohexanoate

: 3508-98-3
1-Cyano-1-phenylpentan

Guidance literature:: With bis(η3-allyl-μ-chloropalladium(II)); 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; In 1,3,5-trimethyl-benzene; at 20 - 140 ℃; for 10.1667h; chemoselective reaction; Inert atmosphere; Sealed tube;
DOI:10.1002/anie.201006763

Reference yield: 89.0%

: 109-65-9
1-bromo-butane

: 140-29-4
phenylacetonitrile

: 3508-98-3
1-Cyano-1-phenylpentan

Guidance literature:: phenylacetonitrile; With potassium tert-butylate; In tetrahydrofuran; at -78 ℃; for 1h; Inert atmosphere;

1-bromo-butane; In tetrahydrofuran; at -78 - 20 ℃; for 23h; Inert atmosphere;
DOI:10.1002/ejoc.201800003