2-Fluorophenyl isothiocyanate

Base Information

• Chemical Name: 2-Fluorophenyl isothiocyanate
• CAS No.: 38985-64-7
• Deprecated CAS: 1619287-32-9
• Molecular Formula: C7H4FNS
• Molecular Weight: 153.18
• Hs Code.: 29309090
• European Community (EC) Number: 254-237-1
• NSC Number: 129257
• UNII: PHW4HDJ46T
• DSSTox Substance ID: DTXSID0068153
• Nikkaji Number: J319.884G
• Mol file: 38985-64-7.mol

Synonyms:2-Fluorophenyl isothiocyanate;38985-64-7;1-Fluoro-2-isothiocyanatobenzene;o-Fluorophenyl isothiocyanate;Benzene, 1-fluoro-2-isothiocyanato-;2-fluorophenylisothiocyanate;1-fluoro-2-isothiocyanato-benzene;PHW4HDJ46T;EINECS 254-237-1;MFCD00004800;NSC 129257;NSC-129257;Isothiocyanic Acid 2-Fluorophenyl Ester;UNII-PHW4HDJ46T;2fluorophenyl isothiocyanate;SCHEMBL160878;DTXSID0068153;2-fluoro-1-isothiocyanatobenzene;2-fluoro-1-isothiocyanato benzene;1-Fluoro-2-isothiocyanatobenzene #;2-Fluorophenyl isothiocyanate, 98%;BBL027477;CK1143;GEO-02838;NSC129257;o-FLUORO PHENYL ISOTHIOCYANATE;STK801430;AKOS000212397;BP-10890;F0711;FT-0612438;EN300-20699;J-802085;F1915-0005

Chemical Property of 2-Fluorophenyl isothiocyanate

Chemical Property:

• Appearance/Colour: colorless to light yellow liquid
• Vapor Pressure: 0.129mmHg at 25°C
• Melting Point: 24-26 °C
• Refractive Index: 1.6254
• Boiling Point: 225.4 °C at 760 mmHg
• Flash Point: 97.2 °C
• PSA: 44.45000
• Density: 1.15 g/cm³
• LogP: 2.56000
• Storage Temp.: Refrigerator (+4°C)
• Sensitive.: Moisture Sensitive
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 153.00484847
• Heavy Atom Count: 10
• Complexity: 154

Purity/Quality:

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

2-Fluorophenyl Isothiocyanate >97.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T, Xn, Xi, C
• Hazard Codes: Xn,T,Xi,C
• Statements: 36/37/38-20/21/22-36/37-34
• Safety Statements: 36/37/39-26-23-45-28-27

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)N=C=S)F
• Uses: 2-Fluorophenyl isothiocyanate has been used in the synthesis of acylthiosemicarbazides.

Technology Process of 2-Fluorophenyl isothiocyanate

There total 15 articles about 2-Fluorophenyl 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%

carbon disulfide (75-15-0,12122-00-8) + 2-Fluoroaniline (348-54-9) → o-fluorophenyl isothiocyanate (38985-64-7)

Guidance literature:

carbon disulfide; 2-Fluoroaniline; In dimethyl sulfoxide; for 0.25h; Inert atmosphere;

With N-benzyl-trimethylammonium hydroxide; In dimethyl sulfoxide; for 2h; Inert atmosphere;

DOI:10.14233/ajchem.2019.22088

Reference yield: 85.0%

(2-fluoro-phenyl)-dithiocarbamic acid → o-fluorophenyl isothiocyanate (38985-64-7)

Guidance literature:

With 1,1'-(ethane-1,2-diyl)dipyridinium bistribromide; triethylamine; In acetonitrile; Cooling with ice;

DOI:10.1080/00397910903219476

Reference yield: 83.0%

triethylammonium o-fluorophenyl dithiocarbamate salt → o-fluorophenyl isothiocyanate (38985-64-7)

Guidance literature:

With iodine; triethylamine; In acetonitrile; at 5 ℃; Cooling with ice;

DOI:10.1002/ejoc.200801270

upstream raw materials:

carbon disulfide

2-Fluoroaniline

thiophosgene

2-fluoroaniline hydrochloride

Downstream raw materials:

2-cyano-2-(2-fluoro-phenylthiocarbamoyl)-acetamide

2-[2-({({[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethoxy][(2-fluorophenyl)imino]methyl}dithio)[(2-fluorophenyl)imino]methyl}oxy)ethyl]-1,3-dioxoisoindoline

1-(2-fluorophenyl)-3-(3-phenyl-2-thioxo-2,3-dihydrothiazolo[4,5-d]pyrimidin-7-yl)thiourea

N-(2-fluorophenyl)-N'-[trans-(3R,4R)-1-(4-methoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]thiourea

Refernces

• 1、 Singh, Neha,Khare, Richa. "Triton-B catalyzed one pot multicomponent synthesis of isothiocyanates in non-aqueous medium". . p. 1636 - 1638. Retrieved 2019/06/11.
• 2、 Janczewski, ?ukasz,Gajda, Anna,Gajda, Tadeusz. "Direct, Microwave-Assisted Synthesis of Isothiocyanates". . p. 2528 - 2532. Retrieved 2019/04/03.