(E)-1-(2-Nitrovinyl)-3-(trifluoromethyl)benzene

Base Information

• Chemical Name: (E)-1-(2-Nitrovinyl)-3-(trifluoromethyl)benzene
• CAS No.: 115665-96-8
• Molecular Formula: C9H6F3NO2
• Molecular Weight: 217.147
• Hs Code.: 2904909090
• European Community (EC) Number: 633-097-9
• DSSTox Substance ID: DTXSID301230045
• Nikkaji Number: J2.731.092C,J2.837.263I
• Pharos Ligand ID: UPBMD5W54VB9
• ChEMBL ID: CHEMBL2409304
• Mol file: 115665-96-8.mol

Synonyms:(E)-1-(2-Nitrovinyl)-3-(trifluoromethyl)benzene;115665-96-8;62248-94-6;1-(2-nitrovinyl)-3-(trifluoromethyl)benzene;1-(3-trifluoromethylphenyl)-2-nitroethylene;3-Trifluoromethyl-beta-nitrostyrene;1-[(E)-2-nitroethenyl]-3-(trifluoromethyl)benzene;CHEMBL2409304;1-[(1E)-2-Nitroethenyl]-3-(trifluoromethyl)benzene;Benzene, 1-[(1E)-2-nitroethenyl]-3-(trifluoromethyl)-;1-(2-nitroethenyl)-3-(trifluoromethyl)benzene;3-TrifluoroMethyl-|A-nitrostyrene;1-(3-(Trifluoromethyl)phenyl)-2-nitroethylene;SCHEMBL3862500;SCHEMBL3862508;Benzene, 1-(2-nitroethenyl)-3-(trifluoromethyl)-, (E)-;DTXSID301230045;ANM103205;BDBM50561070;MFCD00176733;beta-Nitro-3-(trifluoromethyl)styrene;AKOS009158951;CCG-249114;DS-5657;(E)-beta-Nitro-3-(trifluoromethyl)styrene;CS-0132073;C71501;EN300-1672392;A868519;A893838;Benzoic acid, 3-amino-5-bromo-4-methyl-, methyl ester;1-Trifluoromethyl-3-(2-nitrovinyl)benzene;trans-3-Trifluoromethyl-beta-nitrostyrene

Chemical Property of (E)-1-(2-Nitrovinyl)-3-(trifluoromethyl)benzene

Chemical Property:

• PSA: 45.82000
• LogP: 3.47600
• Storage Temp.: 2-8°C
• Solubility.: Chloroform (Slightly), Methanol (Very Slightly, Heated)
• 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:

97% ^*data from raw suppliers

3-Trifluoromethyl-β-nitrostyrene ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)C(F)(F)F)C=C[N+](=O)[O-]
• Isomeric SMILES: C1=CC(=CC(=C1)C(F)(F)F)/C=C/[N+](=O)[O-]
• Uses: 3-TrifluoroMethyl-β-nitrostyrene is used in biological studies for testing of electron-deficient chromenes and styrenes, nitrobenzooxadiazolyl thioethers, and other compounds as flavodoxin inhibitors for potential use as antibacterial agents selective for Helicobacter pylori and their cytotoxicities.

Technology Process of (E)-1-(2-Nitrovinyl)-3-(trifluoromethyl)benzene

There total 5 articles about (E)-1-(2-Nitrovinyl)-3-(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: 78.0%

nitromethane (75-52-5) + 3-Trifluoromethylbenzaldehyde (454-89-7) → 1-[(E)-2-nitroethenyl]-3-(trifluoromethyl)benzene (115665-96-8)

Guidance literature:

With sodium hydroxide; In methanol; for 40h;

DOI:10.1016/0040-4020(95)00968-X

Reference yield: 76.0%

3-(TRIFLUOROMETHYL)BENZYLAMINE (2740-83-2) + nitromethane (75-52-5) → 1-[(E)-2-nitroethenyl]-3-(trifluoromethyl)benzene (115665-96-8)

Guidance literature:

With copper(II) choride dihydrate; 3-chloro-benzenecarboperoxoic acid; at 0 - 60 ℃; for 10h; Inert atmosphere;

DOI:10.1055/s-0033-1338986

Reference yield:

nitromethane (75-52-5) + 3-Trifluoromethylbenzaldehyde (454-89-7) → m-Trifluormethyl-β-nitrostyrol (115665-96-8,62248-94-6)

Guidance literature:

With potassium hydroxide;

upstream raw materials:

nitromethane

3-Trifluoromethylbenzaldehyde

3-bromo-1-trifluoromethylbenzene

3-trifluoromethylbenzaldehyde diethyl acetal

Downstream raw materials:

(S)-4-nitro-1-phenyl-3-(3-(trifluoromethyl)phenyl)butan-1-one

(S)-5-nitro-4-(3-(trifluoromethyl)phenyl)pentan-2-one

3-(4-chloro-phenyl)-1-phenyl-5-(3-trifluoromethyl-phenyl)-1H-pyrazole