2-Nitro-4-(trifluoromethyl)benzoyl chloride

Base Information

• Chemical Name: 2-Nitro-4-(trifluoromethyl)benzoyl chloride
• CAS No.: 81108-81-8
• Molecular Formula: C8H3ClF3NO3
• Molecular Weight: 253.565
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID40558919
• Wikidata: Q82441399
• Mol file: 81108-81-8.mol

Synonyms:2-nitro-4-(trifluoromethyl)benzoyl chloride;81108-81-8;2-Nitro-4-trifluoromethyl-benzoyl chloride;MFCD07777203;C8H3ClF3NO3;2-Nitro-4-trifluoromethylbenzoyl chloride;SCHEMBL2323726;DTXSID40558919;AKOS025310476;2-Nitro-4-trifluoromethyl-benzoylchloride;AS-18844;SY106663;2-nitro-4-trifluoromethyl benzoyl chloride;2-nitro-4-(trifluoromethyl)-benzoylchloride;2-Nitro-4-(trifluoromethyl)benzoyl chloride;A810367;A900755

Chemical Property of 2-Nitro-4-(trifluoromethyl)benzoyl chloride

Chemical Property:

• Boiling Point: 285.4 °C at 760 mmHg
• Flash Point: 126.4 °C
• PSA: 62.89000
• Density: 1.573 g/cm³
• LogP: 3.51580
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 252.9753551
• Heavy Atom Count: 16
• Complexity: 302

Purity/Quality:

99% ^*data from raw suppliers

2-Nitro-4-(trifluoromethyl)benzoylChloride ^*data from reagent suppliers

Safty Information:

• Statements: 34
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])C(=O)Cl

Technology Process of 2-Nitro-4-(trifluoromethyl)benzoyl chloride

There total 2 articles about 2-Nitro-4-(trifluoromethyl)benzoyl chloride 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:

2-nitro-4-trifluoromethylbenzoic acid (320-94-5) → 2-nitro-4-trifluoromethyl-benzoyl chloride (81108-81-8)

Guidance literature:

With thionyl chloride; N,N-dimethyl-formamide; In dichloromethane; at 20 ℃;

DOI:10.1016/S0960-894X(02)00938-1

Reference yield:

2-nitro-4-trifluoromethyl-benzonitrile (778-94-9) → 2-nitro-4-trifluoromethyl-benzoyl chloride (81108-81-8)

Guidance literature:

Multi-step reaction with 2 steps

1: aq. H₂SO₄

With sulfuric acid;

DOI:10.1021/jo060583g

Reference yield: 91.0%

trimethylsilyl cyanide (7677-24-9) + 1,3-cylohexanedione (504-02-9) + 2-nitro-4-trifluoromethyl-benzoyl chloride (81108-81-8) → nitisinone

Guidance literature:

With hydrogenchloride; sodium hydroxide; triethylamine;

upstream raw materials:

2-nitro-4-trifluoromethylbenzoic acid

2-nitro-4-trifluoromethyl-benzonitrile

Downstream raw materials:

2-nitro-4-trifluoromethyl-benzoic acid 3-oxo-cyclohex-1-enyl ester

C₁₅H₈F₆N₂O₃

N-(5-Chloropyridin-2-yl)-2-nitro-4-(trifluoromethyl)benzamide

2-(2'-Nitro-4'-trifluoromethylbenzoyl)-5-hydroxy-4,4,6,6-tetramethyl-1,3-cyclohexanedione

Refernces

• 1、 -. "SUBSTITUTED BENZANILIDE COMPOUND OR SALTS THEREOF, AGRICULTURAL ANTIBACTERIAL AGENT CONTAINING THE COMPOUND AND USE METHOD THEREOF". Paragraph 0102. . Retrieved 2018/03/30.
• 2、 Wei, Zhi-Liang,Nguyen, Margaret T.,O'Mahony, Donogh J.R.,Acevedo, Alejandra,Zipfel, Sheila,Zhang, Qingling,Liu, Luna,Dourado, Michelle,Chi, Candace,Yip, Victor,Defalco, Jeff,Gustafson, Amy,Emerling, Daniel E.,Kelly, Michael G.,Kincaid, John,Vincent, Fabien,Duncton, Matthew A.J.. "Identification of orally-bioavailable antagonists of the TRPV4 ion-channel". supporting information. p. 4011 - 4015. Retrieved 2015/08/24.