3,4-Difluorophenyl isothiocyanate

Base Information

• Chemical Name: 3,4-Difluorophenyl isothiocyanate
• CAS No.: 113028-75-4
• Molecular Formula: C7H3F2NS
• Molecular Weight: 171.17
• Hs Code.: 2930909090
• European Community (EC) Number: 671-350-5
• DSSTox Substance ID: DTXSID00374278
• Nikkaji Number: J1.470.908H
• Mol file: 113028-75-4.mol

Synonyms:3,4-Difluorophenyl isothiocyanate;113028-75-4;1,2-difluoro-4-isothiocyanatobenzene;3,4-difluorophenylisothiocyanate;MFCD00175109;Benzene,1,2-difluoro-4-isothiocyanato-;SCHEMBL1170171;DTXSID00374278;SVZKYXSJICYUOH-UHFFFAOYSA-N;BBL100050;CK2528;GEO-02868;STL185688;AKOS000212502;AC-6377;FS-4118;SY050546;3 pound not4-Difluorophenyl isothiocyanate;BB 0262856;D4458;FT-0642765;Isothiocyanic Acid 3,4-Difluorophenyl Ester;EN300-1263630;A802718

Chemical Property of 3,4-Difluorophenyl isothiocyanate

Chemical Property:

• Refractive Index: 1.5970 to 1.6010
• Boiling Point: 236.7 °C at 760 mmHg
• Flash Point: 97 °C
• PSA: 44.45000
• Density: 1.26 g/cm³
• LogP: 2.69910
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 170.99542660
• Heavy Atom Count: 11
• Complexity: 179

Purity/Quality:

99% ^*data from raw suppliers

3,4-Difluorophenyl Isothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1N=C=S)F)F

Technology Process of 3,4-Difluorophenyl isothiocyanate

There total 8 articles about 3,4-Difluorophenyl 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: 84.0%

carbon disulfide (75-15-0,12122-00-8) + 3,4-difluoroaniline (3863-11-4) → 3,4-difluorophenyl isothiocyanate (113028-75-4)

Guidance literature:

carbon disulfide; 3,4-difluoroaniline; With triethylamine; In methanol; at 0 - 5 ℃;

With bis(trichloromethyl) carbonate; In chloroform; at 0 ℃; for 4h; Further stages.;

DOI:10.1080/00397910801997744

Reference yield: 74.5%

→ 3,4-difluorophenyl isothiocyanate (113028-75-4)

Guidance literature:

With bis(trichloromethyl) carbonate; In chloroform; at -5 - 0 ℃; for 1h;

Reference yield:

C7H5F2NS2 → 3,4-difluorophenyl isothiocyanate (113028-75-4)

Guidance literature:

With benzene-1,3,5-tricarboxylic acid; In dichloromethane;

DOI:10.1016/j.bmcl.2012.09.031

upstream raw materials:

3,4-difluorophenyl dithiocarbamic acid triethylammonium

carbon disulfide

3,4-difluoroaniline

chloroformic acid ethyl ester

Downstream raw materials:

1-(3,4-difluoro-phenyl)-3-(2-hydroxy-1,1-bis-hydroxymethyl-ethyl)-thiourea

2-[3-(3,4-difluoro-phenyl)-thioureido]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester

methyl (trans-4-{4-[({5-[(3,4-difluorophenyl)amino]-1,3,4-oxadiazol-2-yl}carbonyl)amino]phenyl}cyclohexyl)acetate

3-(3,4-difluoro-phenyl)-2-mercapto-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

Refernces

• 1、 Sun, Shaofeng,Zhang, Jingwen,Wang, Ningning,Kong, Xiangkai,Fu, Fenghua,Wang, Hongbo,Yao, Jianwen. "Design and discovery of quinazoline- and thiourea-containing sorafenib analogs as EGFR and VEGFR-2 dual TK inhibitors". . . Retrieved 2018/01/03.
• 2、 Sun, Ying,Shan, Yuanyuan,Li, Chuansheng,Si, Ru,Pan, Xiaoyan,Wang, Binghe,Zhang, Jie. "Discovery of novel anti-angiogenesis agents. Part 8: Diaryl thiourea bearing 1H-indazole-3-amine as multi-target RTKs inhibitors". . p. 373 - 385. Retrieved 2017/10/16.