2,6-Diisopropylphenyl isothiocyanate

Base Information

• Chemical Name: 2,6-Diisopropylphenyl isothiocyanate
• CAS No.: 25343-70-8
• Molecular Formula: C13H17NS
• Molecular Weight: 219.351
• Hs Code.: 2930909090
• European Community (EC) Number: 674-298-1
• DSSTox Substance ID: DTXSID90179991
• Nikkaji Number: J2.495.936H
• ChEMBL ID: CHEMBL112891
• Mol file: 25343-70-8.mol

Synonyms:2,6-Diisopropylphenyl isothiocyanate;25343-70-8;1,3-Diisopropyl-2-isothiocyanatobenzene;2-isothiocyanato-1,3-di(propan-2-yl)benzene;2-isothiocyanato-1,3-bis(propan-2-yl)benzene;CHEMBL112891;1,3-Diisopropyl-2-isothiocyanato-benzene;SCHEMBL1457748;DTXSID90179991;2,6-diisopropylphenyl-isothiocyanate;BDBM50409542;MFCD00041341;2,6-diisopropyl-phenyl isothiocyanate;AKOS003354478;FS-4233;1,3-Diisopropyl-2-isothiocyanatobenzene #;D5830;FT-0610673;EN300-42490;A817804;Benzene,2-isothiocyanato-1,3-bis(1-methylethyl)-

Chemical Property of 2,6-Diisopropylphenyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.00139mmHg at 25°C
• Refractive Index: 1.5830
• Boiling Point: 306.5 °C at 760 mmHg
• Flash Point: 144.3 °C
• PSA: 44.45000
• Density: 0.98 g/cm³
• LogP: 4.66770
• Sensitive.: Moisture Sensitive
• XLogP3: 5.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 219.10817072
• Heavy Atom Count: 15
• Complexity: 225

Purity/Quality:

99% ^*data from raw suppliers

2,6-diisopropylphenylisothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system
• Hazard Codes: R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system
• Statements: R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39:Wear suitabl

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C1=C(C(=CC=C1)C(C)C)N=C=S

Technology Process of 2,6-Diisopropylphenyl isothiocyanate

There total 10 articles about 2,6-Diisopropylphenyl isothiocyanate 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%

N'-phenyl-N-(2,6-diisopropylphenyl)thiourea (32978-17-9) → 2,6-diisopropylphenyl isothiocyanate (25343-70-8)

Guidance literature:

With phenyl isothiocyanate; for 6h; Heating;

DOI:10.1055/s-1984-30979

Reference yield: 97.0%

2,6-diisopropylbenzenamine (24544-04-5) + phenyl isothiocyanate (103-72-0) → 2,6-diisopropylphenyl isothiocyanate (25343-70-8)

Guidance literature:

for 6h; Heating;

DOI:10.1055/s-1984-30979

Reference yield: 96.0%

2,6-diisopropylbenzenamine (24544-04-5) + (trifluoromethyl)trimethylsilane (81290-20-2) → 2,6-diisopropylphenyl isothiocyanate (25343-70-8)

Guidance literature:

With sulfur; potassium fluoride; In tetrahydrofuran; at 20 ℃; for 1h; Inert atmosphere;

DOI:10.1021/acs.orglett.9b00383

upstream raw materials:

N'-phenyl-N-(2,6-diisopropylphenyl)thiourea

2,6-diisopropylbenzenamine

phenyl isothiocyanate

thiophosgene

Downstream raw materials:

N-(2,6-Diisopropylphenyl)-N'-propylthioharnstoff

1-sec-Butyl-3-(2,6-diisopropyl-phenyl)-thiourea

N-(2,6-Diisopropylphenyl)-N'-butylthioharnstoff

1-(2,2-diethoxy-ethyl)-3-(2,6-diisopropyl-phenyl)-thiourea

Refernces

• 1、 -. "Synthesis methods for isothiocyanate derivative". Paragraph 0033; 0034; 0035; 0036; 0117; 0118; 0119; 0120. . Retrieved 2019/05/22.
• 2、 Liu, Yang,Du, Jingzhen,Deng, Liang. "Synthesis, Structure, and Reactivity of Low-Spin Cobalt(II) Imido Complexes [(Me3P)3Co(NAr)]". . p. 8278 - 8286. Retrieved 2017/07/22.