5-Fluoro-2-methylphenyl isothiocyanate

Base Information

• Chemical Name: 5-Fluoro-2-methylphenyl isothiocyanate
• CAS No.: 175205-39-7
• Molecular Formula: C8H6FNS
• Molecular Weight: 167.207
• Hs Code.: 2930909090
• European Community (EC) Number: 670-562-5
• DSSTox Substance ID: DTXSID70334026
• Mol file: 175205-39-7.mol

Synonyms:5-Fluoro-2-methylphenyl isothiocyanate;175205-39-7;4-Fluoro-2-isothiocyanato-1-methylbenzene;2-methyl-5-fluorophenyl isothiocyanate;5-Fluoro-o-tolyl Isothiocyanate;2-methyl-5-fluorophenylisothiocyanate;5-Fluoro-2-methylphenylisothiocyanate;Isothiocyanic Acid 5-Fluoro-o-tolyl Ester;SCHEMBL1020719;DTXSID70334026;CK2530;MFCD00046800;5-fluoro-2-methylphenyl-isothiocyanate;AKOS000212553;PS-10301;4-Fluoro-2-isothiocyanato-1-methylbenzene #;Benzene,4-fluoro-2-isothiocyanato-1-methyl-;F0515;FT-0620405;4-fluoranyl-2-isothiocyanato-1-methyl-benzene;Benzene, 4-fluoro-2-isothiocyanato-1-methyl-;EN300-1263631;A811940

Chemical Property of 5-Fluoro-2-methylphenyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.0338mmHg at 25°C
• Refractive Index: 1.546
• Boiling Point: 250.7 °C at 760 mmHg
• Flash Point: 105.4 °C
• PSA: 44.45000
• Density: 1.12 g/cm³
• LogP: 2.86840
• Sensitive.: Moisture Sensitive/Lachrymatory
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 167.02049853
• Heavy Atom Count: 11
• Complexity: 177

Purity/Quality:

98%,99%, ^*data from raw suppliers

5-Fluoro-2-methylphenylIsothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C;T;Xi
• Hazard Codes: C,T,Xi
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)F)N=C=S

Technology Process of 5-Fluoro-2-methylphenyl isothiocyanate

There total 1 articles about 5-Fluoro-2-methylphenyl 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: 88.0%

thiophosgene (463-71-8) + 3-fluoro-6-methylaniline (367-29-3) → 4-fluoro-2-isothiocyanato-1-methylbenzene (175205-39-7)

Guidance literature:

With calcium carbonate; In hydrogenchloride; dichloromethane; water;

Reference yield: 83.0%

N-ethylglycine (627-01-0) + 4-fluoro-2-isothiocyanato-1-methylbenzene (175205-39-7) → 1-ethyl-3-(5-fluoro-2-methylphenyl)-2-thioxo-imidazolidin-4-one

Guidance literature:

With triethylamine; In chloroform; for 18h; Heating;

DOI:10.1021/jm030219z

Reference yield: 83.0%

(E)-(1-((E)-3-hydrazono-10,13-dimethyl-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethylidene)hydrazine + 4-fluoro-2-isothiocyanato-1-methylbenzene (175205-39-7) → (E)-N-(5-fluoro-2-methylphenyl)-2-(1-((8S,9S,10R,13S,14S,17S,E)-3-(2-(5-fluoro-2-methylphenylcarbamothioyl)hydrazono)-10,13-dimethyl-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethylidene)hydrazinecarbothioamide

Guidance literature:

In acetonitrile;

DOI:10.1016/j.steroids.2018.05.008

upstream raw materials:

thiophosgene

3-fluoro-6-methylaniline

Downstream raw materials:

2-[3-(5-fluoro-2-methylphenyl)-thioureido]-acetamide

N-(5-fluoro-2-methylphenyl)-N'-ethylthiourea

Refernces