3-(Trifluoromethyl)phenyl isocyanate

Base Information

• Chemical Name: 3-(Trifluoromethyl)phenyl isocyanate
• CAS No.: 329-01-1
• Molecular Formula: C8H4F3NO
• Molecular Weight: 187.121
• Hs Code.: 29291090
• European Community (EC) Number: 206-341-3
• UN Number: 2285
• UNII: QPS7LLZ6XM
• DSSTox Substance ID: DTXSID0027143
• Nikkaji Number: J29I
• Wikidata: Q27287440
• ChEMBL ID: CHEMBL1240831
• Mol file: 329-01-1.mol

Synonyms:3-(Trifluoromethyl)phenyl isocyanate;329-01-1;1-Isocyanato-3-(trifluoromethyl)benzene;Benzene, 1-isocyanato-3-(trifluoromethyl)-;a,a,a-Trifluoro-m-tolyl isocyanate;Isocyanobenzotrifluoride;3-TRIFLUOROMETHYLPHENYL ISOCYANATE;3-(Trifluoromethyl)phenylisocyanate;alpha,alpha,alpha-Trifluoro-m-tolyl isocyanate;a.a.a-Trifluoro-m-tolyl isocyanate;QPS7LLZ6XM;UNII-QPS7LLZ6XM;Isocyanic Acid 3-(Trifluoromethyl)phenyl Ester;m-(Trifluoromethyl)phenyl isocyanate;EINECS 206-341-3;BRN 0744880;DTXSID0027143;alpha,alpha,alpha-Trifluoro-3-tolyl isocyanate;(alpha,alpha,alpha-Trifluoro-m-tolyl) isocyanate;3-trifluoromethyl phenyl isocyanate;1-isocyanato-3-trifluoromethylbenzene;ISOCYANIC ACID, (m-TRIFLUOROMETHYLPHENYL) ESTER;Isocyanic acid, .alpha.,.alpha.,.alpha.-trifluoro-m-tolyl ester;EC 206-341-3;4-12-00-01848 (Beilstein Handbook Reference);.alpha.,.alpha.,.alpha.-Trifluoro-3-tolyl isocyanate;.alpha.,.alpha.,.alpha.-Trifluoro-m-tolyl isocyanate;Isocyanic acid, alpha,alpha,alpha-trifluoro-m-tolyl ester;MFCD00002020;3-trifluoromethylphenylisocyanate;trifluoro-m-tolyl isocyanate;SCHEMBL58454;3-trifluormethylphenylisocyanat;DTXCID307143;m-trifluoromethylphenylisocyanate;3-trifluoromethyl-phenylisocyanat;CHEMBL1240831;m-trifluoromethylphenyl isocyanate;3-trifluoromethyl-phenylisocyanate;3-trifluoromethylphenyl-isocyanate;m-trifluoromethyl phenyl isocyanate;3-trifluoromethyl-phenyl isocyanate;3-trifluoromethyl-phenyl-isocyanate;BCP28999;3-(trifluoromethyl)-phenylisocyanate;Tox21_200679;GEO-02397;STK504601;3-(Trifluoromethyl) phenyl isocyanate;3-(trifluoromethyl)-phenyl isocyanate;(meta-trifluoromethyl-phenyl)isocyanate;1-isocyanato-3-trifluoromethyl benzene;1-isocyanato-3-trifluoromethyl-benzene;AKOS000119410;AM62511;1-(trifluoromethyl)-3-isocyanatobenzene;NCGC00248794-01;NCGC00258233-01;1-isocyanato-3-(trifluoromethyl)-benzene;BP-12955;CAS-329-01-1;LS-84463;1-Isocyanato-3-(trifluoromethyl)benzene #;3-(Trifluoromethyl)phenyl isocyanate, 97%;Isocyanic acid m-trifluoromethylphenyl ester;alpha,alpha,alpha-trifluoro-m-tolyl isocynate;alpha,alpha,alpha-trifluoro-m-tolylisocyanate;alpha,alpha,alpha-trifluro-m-tolyl isocyanate;BB 0256942;FT-0613949;I0340;alpha,alpha,alpha trifluoro-m-tolyl isocyanate;alpha,alpha,alpha,-trifluoro-m-tolylisocyanate;alpha,alpha,alpha-trifluoro-m-tolyl-isocyanate;EN300-20249;alpha, alpha, alpha-trifluoro-m-tolylisocyanate;1-(TRIFLUOROMETHYL)-3-(ISOCYANATO)BENZENE;A821509;Q27287440;.alpha.,.alpha.,.alpha.-Trifluoro-meta-tolylisocyanate;F1945-0012;m-(Trifluoromethyl)phenyl isocyanate pound>>1-isocyanato-3-(trifluoromethyl)-benzen pound>>a,a,a-Trifluoro-m-tolyl isocyanate

Chemical Property of 3-(Trifluoromethyl)phenyl isocyanate

Chemical Property:

• Appearance/Colour: colorless to light yellow liquid
• Vapor Pressure: 2.44 psi ( 20 °C)
• Melting Point: -26 °C
• Refractive Index: n20/D 1.467(lit.)
• Boiling Point: 164.496 °C at 760 mmHg
• Flash Point: 60.945 °C
• PSA: 29.43000
• Density: 1.257 g/cm³
• LogP: 2.67270
• Storage Temp.: Keep Cold
• Sensitive.: Lachrymatory
• Solubility.: soluble in Toluene
• Water Solubility.: 5.46g/L at 25℃
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 187.02449824
• Heavy Atom Count: 13
• Complexity: 220
• Transport DOT Label: Poison Flammable Liquid

Purity/Quality:

99% ^*data from raw suppliers

MOP3 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,T,T+
• Hazard Codes: Xn,T,T+
• Statements: 20/22-37/38-42-36/37/38-26-21/22-22
• Safety Statements: 23-28-45-36/37/39-28A-26-36/37-22-9

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)N=C=O)C(F)(F)F
• Uses: 3-?(Trifluoromethyl)?phenyl Isocyanate is a reagent used in the synthesis of heme-regulated inhibitor as selective activators of the eukaryotic inhibition factor Alpha (eIF2α) phosphorylation arm of the endoplasmic reticulum stress response. Influences cell proliferation, cell differentiaton and adaptation to stress. Also a reagent in the preparation of sorafenib derivatives.

Technology Process of 3-(Trifluoromethyl)phenyl isocyanate

There total 12 articles about 3-(Trifluoromethyl)phenyl isocyanate 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: 89.0%

phosgene (75-44-5) + (3-Trifluoromethyl-phenyl)-trimethylsilanyl-amine (69563-05-9) → 1-isocyanato-3-trifluoromethyl-benzene (329-01-1)

Guidance literature:

In toluene; at 15 - 20 ℃; for 1h;

DOI:10.1134/S1070363206010208

Reference yield: 72.16%

→ 1-isocyanato-3-trifluoromethyl-benzene (329-01-1)

Guidance literature:

In 1,2-dichloro-ethane; at 0 - 20 ℃; Reflux;

Reference yield: 69.0%

(3-Trifluoromethyl-phenyl)-{4-[(Z)-3-trifluoromethyl-phenylimino]-4H-pyrido[1,2-a]pyrazin-3-yl}-amine + benzoyl isocyanate (4461-33-0) → 1-isocyanato-3-trifluoromethyl-benzene (329-01-1) + N-[3-(3-trifluoromethyl-phenylamino)-pyrido[1,2-a]pyrazin-4-ylidene]-benzamide

Guidance literature:

In toluene; for 2h; Ambient temperature;

upstream raw materials:

fluometuron

3-trifluoromethylaniline

trichloromethyl chloroformate

benzoyl isocyanate

Downstream raw materials:

4-hydroxy-1-methyl-2,2-dioxo-1,2-dihydro-2λ⁶-pyrido[2,3-c][1,2]thiazine-3-carboxylic acid 3-trifluoromethyl-anilide

1,5,5-Trimethyl-3-(3-trifluoromethyl-phenyl)-imidazolidine-2,4-dione

1,5-Bis(3-trifluormethylphenyl)-3-(3-trifluormethylphenylcarbamoyloxy)biuret

5-(3-Trifluoromethyl-phenyl)-2,3,5,5a-tetrahydro-1,3a,5,9a-tetraaza-cyclopenta[a]naphthalen-4-one

Refernces

• 1、 Hu, Min,Meng, Nana,Xia, Yong,Xu, Youzhi,Yu, Luoting,Zeng, Xiuxiu,Zhou, Shuyan. "Synthesis and biological evaluation of novel 4-(4-formamidophenylamino)-N-methylpicolinamide derivatives as potential antitumor agents". . . Retrieved 2021/06/11.
• 2、 -. "Urea compound with gibberellin function inhibition activity as well as preparation method and application thereof". Paragraph 0048-0051. . Retrieved 2020/05/14.