2-Nitrobenzotrifluoride

Base Information

• Chemical Name: 2-Nitrobenzotrifluoride
• CAS No.: 384-22-5
• Molecular Formula: C7H4F3NO2
• Molecular Weight: 191.109
• Hs Code.: 2904909090
• European Community (EC) Number: 206-855-8
• UN Number: 2306
• UNII: OVB3L8GIVJ
• DSSTox Substance ID: DTXSID4025793
• Nikkaji Number: J29.529I
• Wikidata: Q27285862
• ChEMBL ID: CHEMBL3182055
• Mol file: 384-22-5.mol

Synonyms:2-Nitrobenzotrifluoride;384-22-5;1-Nitro-2-(trifluoromethyl)benzene;o-Nitrobenzotrifluoride;o-(Trifluoromethyl)nitrobenzene;2-NITRO-ALPHA,ALPHA,ALPHA-TRIFLUOROTOLUENE;Benzene, 1-nitro-2-(trifluoromethyl)-;Benzene, nitro(trifluoromethyl)-;HSDB 4260;2-(Trifluoromethyl)nitrobenzene;CCRIS 2813;2-Nitro-a,a,a-trifluorotoluene;1-Nitro-2-trifluoromethyl-benzene;OVB3L8GIVJ;UNII-OVB3L8GIVJ;EINECS 206-855-8;alpha,alpha,alpha-Trifluoro-o-nitrotoluene;DTXSID4025793;Toluene, alpha,alpha,alpha-trifluoro-o-nitro-;MFCD00007145;.alpha.,.alpha.,.alpha.-Trifluoro-o-nitrotoluene;2-Nitro-.alpha.,.alpha.,.alpha.-trifluorotoluene;DTXCID805793;Toluene, .alpha.,.alpha.,.alpha.-trifluoro-o-nitro-;CAS-384-22-5;2-TRIFLUOROMETHYLNITROBENZENE;nitrobenzotrifluoride;2-Nitrotrifluoromethylbenzene;SCHEMBL1999849;CHEMBL3182055;Tox21_201264;Tox21_303057;1-nitro-2-(trifluoromethyl)-benzene;AKOS005259564;AC-4152;AM61942;CS-W002022;GS-3373;NCGC00249011-01;NCGC00257176-01;NCGC00258816-01;SY020734;FT-0613184;o-Nitro-.alpha.,.alpha.,.alpha.-trifluorotoluene;W-106485;Q27285862;Toluene, 2-nitro-.alpha.,.alpha.,.alpha.-trifluoro-;F0001-1092;NITRO-.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUOROTOLUENE, 2-;2-NITRO-.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUOROTOLUENE [HSDB]

Chemical Property of 2-Nitrobenzotrifluoride

Chemical Property:

• Appearance/Colour: white to light yellow crystal powder
• Vapor Pressure: 130mmHg at 25°C
• Melting Point: 32 °C
• Refractive Index: 1.281
• Boiling Point: 217.4 °C at 760 mmHg
• Flash Point: 95.6 °C
• PSA: 45.82000
• Density: 1.417 g/cm³
• LogP: 3.13680
• Water Solubility.: insoluble
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 191.01941286
• Heavy Atom Count: 13
• Complexity: 199
• Transport DOT Label: Poison

Purity/Quality:

98% ^*data from raw suppliers

2-Nitrobenzotrifluoride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,T
• Hazard Codes: Xi,T
• Statements: 23/24/25-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Nitrogen Compounds -> Nitros, Aromatic
• Canonical SMILES: C1=CC=C(C(=C1)C(F)(F)F)[N+](=O)[O-]

Technology Process of 2-Nitrobenzotrifluoride

There total 34 articles about 2-Nitrobenzotrifluoride 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: 100.0%

[Ru(η5-1-nitro-2-trifluoromethylcyclohexadienyl)(η5-cyclopentadiene)] → 2-nitrobenzotrifluoride (384-22-5)

Guidance literature:

With 2,3-dicyano-5,6-dichloro-p-benzoquinone; In [D₃]acetonitrile; at 20 ℃; for 24h; Schlenk technique;

DOI:10.1039/c7cc05415g

Reference yield: 100.0%

dibromodifluoromethane (75-61-6) + 2-Chloronitrobenzene (88-73-3) → 2-nitrobenzotrifluoride (384-22-5)

Guidance literature:

With ISOPROPYLAMIDE; copper; at 100 ℃; for 16h;

DOI:10.1016/S0022-1139(00)85007-1

Reference yield: 94.0%

dibromodifluoromethane (75-61-6) + o-nitroiodobenzene (609-73-4) → 1-nitro-2-(2-nitrophenyl)benzene (2436-96-6) + 2-nitrobenzotrifluoride (384-22-5)

Guidance literature:

With ISOPROPYLAMIDE; copper; at 100 ℃; for 8h;

DOI:10.1016/S0022-1139(00)85007-1

upstream raw materials:

ethyl nitrite

ethanol

2-nitro-3-(trifluoromethyl)aniline

4-nitro-3-(trifluoromethyl)benzeneamine

Downstream raw materials:

3-trifluoromethyl-salicylonitrile

4-nitro-3-(trifluoromethyl)benzeneamine

4-Nitro-3-trifluormethyldiphenylamin

9-fluorenone

Refernces

• 1、 Akiyama, Takahiko,Ishikawa, Taisuke,Kamiyama, Nanami,Uchikura, Tatsuhiro. "Catalytic trifluoromethylation of iodoarenes by use of 2-trifluoromethylated benzimidazoline as trifluoromethylating reagent". supporting information. p. 2442 - 2447. Retrieved 2020/11/07.
• 2、 Miyagawa, Masamichi,Ishikawa, Taisuke,Shinkai, Kota,Akiyama, Takahiko. "Ligand-free trifluoromethylation of iodoarenes by use of 2-Aryl-2-trifluoromethylbenzimidazoline as new trifluoromethylating reagent". supporting information. p. 29 - 31. Retrieved 2019/01/04.