2-Isothiocyanatooctane

Base Information

Chemical Name:2-Isothiocyanatooctane
CAS No.:69626-80-8
Molecular Formula:C₉H₁₇NS
Molecular Weight:171.307
Hs Code.:2930909090
European Community (EC) Number:671-341-6
DSSTox Substance ID:DTXSID80989728
Nikkaji Number:J2.336.822F
Mol file:69626-80-8.mol

Synonyms:2-Octyl isothiocyanate;2-Isothiocyanatooctane;69626-80-8;2-Octane isothiocyanate;21663-52-5;2-Octyl isothiocyanate,;2-Octylisothiocyanate;737761-98-7;2-Isothiocyanatooctane #;SCHEMBL7979579;DTXSID80989728;RXAAZXUXIQEORL-UHFFFAOYSA-N;MFCD00060400;AKOS009462784;2-octyl isothiocyanate 21663-52-5;FT-0641247

Suppliers and Price of 2-Isothiocyanatooctane

Supply Marketing:

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

TRC
2-Octylisothiocyanate
100mg
$ 60.00

SynQuest Laboratories
2-Octylisothiocyanate 98%
1 g
$ 71.00

Matrix Scientific
2-Octyl isothiocyanate 98%
1g
$ 39.00

Matrix Scientific
2-Octyl isothiocyanate 98%
5g
$ 130.00

American Custom Chemicals Corporation
2-OCTYL ISOTHIOCYANATE 95.00%
5G
$ 892.82

American Custom Chemicals Corporation
2-OCTYL ISOTHIOCYANATE 95.00%
1G
$ 620.24

AK Scientific
2-Octylisothiocyanate
1g
$ 102.00

Total 8 raw suppliers

Chemical Property of 2-Isothiocyanatooctane

Chemical Property:

Vapor Pressure:0.0453mmHg at 25°C
Boiling Point:234 °C
Flash Point:101.5°C
PSA：44.45000
Density:0.90
LogP:3.44810
XLogP3:4.9
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:6
Exact Mass:171.10817072
Heavy Atom Count:11
Complexity:128

Purity/Quality:

97% ^*data from raw suppliers

2-Octylisothiocyanate ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CCCCCCC(C)N=C=S

Technology Process of 2-Isothiocyanatooctane

There total 15 articles about 2-Isothiocyanatooctane 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: 97.0%

: 75-15-0,12122-00-8
carbon disulfide

: 44855-57-4,693-16-3
rac-2-aminooctane

: 21663-52-5,69626-80-8
2-isothiocyanatooctane

Guidance literature:: carbon disulfide; rac-2-aminooctane; With triethylamine; In dichloromethane; at 20 ℃; for 0.0833333h;

With 4‐(4,6‐dimethoxy‐1,3,5‐triazin‐2‐yl)‐4‐methylmorpholinium toluene‐4‐sulfonate; In dichloromethane; at 90 ℃; for 0.05h; Microwave irradiation;
DOI:10.3390/molecules26092740

Reference yield: 90.0%

: 4128-31-8,113301-48-7,4128-32-9
rac-octan-2-ol

: 1147550-11-5
ammonium thiocyanate

: 10435-90-2,10435-91-3,73522-28-8,69891-64-1
2-octyl thiocyanate

: 21663-52-5,69626-80-8
2-isothiocyanatooctane

Guidance literature:: With bromine; triphenylphosphine; In acetonitrile; at 20 ℃;
DOI:10.1039/a906113d

Reference yield:

: C₉H₁₉NS₂*C₆H₁₅N

: 21663-52-5,69626-80-8
2-isothiocyanatooctane

Guidance literature:: C₉H₁₉NS₂*C₆H₁₅N; With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; In dichloromethane; ethyl acetate; at 4 - 20 ℃; for 2.08333h;

With water; In dichloromethane; ethyl acetate; for 0.5h;
DOI:10.1055/s-0036-1591842