1-(2-Nitroethenyl)-2-(trifluoromethyl)benzene

Base Information

• Chemical Name: 1-(2-Nitroethenyl)-2-(trifluoromethyl)benzene
• CAS No.: 53960-62-6
• Molecular Formula: C9H6 F3 N O2
• Molecular Weight: 217.147
• Hs Code.: 2904909090
• DSSTox Substance ID: DTXSID10350841
• Mol file: 53960-62-6.mol

Synonyms:1-(2-nitroethenyl)-2-(trifluoromethyl)benzene;DTXSID10350841;FT-0605561;1-(2-Nitro-vinyl)-2-trifluoromethyl-benzene

Chemical Property of 1-(2-Nitroethenyl)-2-(trifluoromethyl)benzene

Chemical Property:

• Melting Point: 63-66 ºC
• Boiling Point: 252.6°Cat760mmHg
• Flash Point: 106.6°C
• PSA: 45.82000
• Density: 1.355g/cm³
• LogP: 3.47600
• Storage Temp.: 2-8°C
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 217.03506292
• Heavy Atom Count: 15
• Complexity: 257

Purity/Quality:

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

1-((E)-2-Nitro-vinyl)-2-trifluoromethyl-benzene ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)C=C[N+](=O)[O-])C(F)(F)F

Technology Process of 1-(2-Nitroethenyl)-2-(trifluoromethyl)benzene

There total 2 articles about 1-(2-Nitroethenyl)-2-(trifluoromethyl)benzene 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:

nitromethane (75-52-5) + 2-Trifluoromethylbenzaldehyde (447-61-0) → 2-trifluoromethyl-β-nitrostyrene (53960-62-6)

Guidance literature:

With sodium hydroxide; In methanol; water; at 15 ℃; Inert atmosphere;

DOI:10.1055/s-0033-1338867

Reference yield:

→ 2-trifluoromethyl-β-nitrostyrene (53960-62-6)

Guidance literature:

2-Trifluormethyl-benzaldehyd, Nitromethan, aethanol. NaOH;

Reference yield: 99.0%

2-trifluoromethyl-β-nitrostyrene (53960-62-6) + malonic acid dimethyl ester (108-59-8) → C14H14F3NO6 (1448300-69-3)

Guidance literature:

With Cl^(1-)*C₃₂H₁₂BF₂₄^(1-)*C₆H₅N₂O₂^(1-)*C₄₂H₄₈CoN₆⁽³⁺⁾; In [⁽²⁾H₆]acetone; at 0 ℃; for 24h;

DOI:10.1021/acscatal.1c01883

upstream raw materials:

nitromethane

2-Trifluoromethylbenzaldehyde

Downstream raw materials:

2-(1-(2-trifluoromethylphenyl)-2-nitroethyl)-3-hydroxynaphthalene-1,4-dione

(R)-diethyl 2-{2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl}malonate

ethyl 2-hydroxy-3-nitro-4-(2-trifluoromethylphenyl)-but-3(E)-enoate

(R)-diphenyl 2-nitro-1-(2-trifluoromethylphenyl)ethylphosphonate

Refernces

• 1、 Keene, Craig,Kuerti, Laszlo. "Regiospecific synthesis of novel cyclic nitrostyrenes and 3-substituted 2-nitronaphthalenes". supporting information. p. 1719 - 1729. Retrieved 2013/07/26.