81108-81-8

Basic information

• Product Name: 2-NITRO-4-TRIFLUOROMETHYL-BENZOYL CHLORIDE
• Synonyms: 2-NITRO-4-TRIFLUOROMETHYL-BENZOYL CHLORIDE;Benzoylchloride,2-nitro-4-(trifluoromethyl)-
• CAS NO: 81108-81-8
• Molecular Formula: C₈H₃ClF₃NO₃
• Molecular Weight: 253.56
• Mol File: 81108-81-8.mol
• Article Data: 11

Chemical Properties

• Boiling Point: 285.4 °C at 760 mmHg
• Flash Point: 126.4 °C
• Appearance: /
• Density: 1.573 g/cm³
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• CAS DataBase Reference: 2-NITRO-4-TRIFLUOROMETHYL-BENZOYL CHLORIDE(CAS DataBase Reference)
• NIST Chemistry Reference: 2-NITRO-4-TRIFLUOROMETHYL-BENZOYL CHLORIDE(81108-81-8)
• EPA Substance Registry System: 2-NITRO-4-TRIFLUOROMETHYL-BENZOYL CHLORIDE(81108-81-8)

Safety Data

• Statements: 34
• Safety Statements: 26-36/37/39
• RIDADR: 3265
• Hazardous Substances Data: 81108-81-8(Hazardous Substances Data)

Usage

General Description

2-NITRO-4-TRIFLUOROMETHYL-BENZOYL CHLORIDE is a chemical compound with the molecular formula C8H4ClF3NO3. It is a benzoyl chloride derivative with a nitro group and a trifluoromethyl group attached to the benzene ring. 2-NITRO-4-TRIFLUOROMETHYL-BENZOYL CHLORIDE is commonly used as a building block in organic synthesis and is known for its reactivity as a acylating agent. It is often utilized in the pharmaceutical and agrochemical industries as a key intermediate in the production of various compounds. Additionally, it can also be used in the manufacturing of dyes, polymers, and other specialty chemicals. The presence of the nitro and trifluoromethyl groups make this compound a useful tool for creating diverse and valuable molecules.

Upstream product

• 320-94-5 2-nitro-4-trifluoromethylbenzoic acid 
• 778-94-9 2-nitro-4-trifluoromethyl-benzonitrile 

Downstream Products

• 849520-57-6 N-(5-Chloropyridin-2-yl)-2-nitro-4-(trifluoromethyl)benzamide 
• 1609643-64-2 2-(3-phenyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)aniline 
• 1609643-58-4 5-(2-nitro-4-(trifluoromethyl)phenyl)-3-phenyl-1,2,4-oxadiazole 
• 109466-87-7 4-(trifluoromethyl)-2-nitrobenzaldehyde 

Relevant articles and documents

Crystalline inhibitor of 4-hydroxyphenylpyruvate dioxygenase, and a process of synthesis and crystallization thereof

The present invention relates to an improved synthesis and crystallization process of the 4-hydroxyphenylpyruvate dioxygenase (HPPD) inhibitor 2-(2-nitro-4-trifluoromethylbenzoyl)-1,3-cyclohexanedione, also known as nitisinone or NTBC.

PHARMACEUTICAL COMPOSITION

The present invention relates to oral pharmaceutical compositions comprising nitisinone, or a pharmaceutically acceptable salt thereof, their use in the treatment of tyrosinemia, such as Hereditary Tyrosinemia type-1 (HT-1), or alkaptonuria. The compositi

Pyrazolone-quinazolone hybrids: A novel class of human 4-hydroxyphenylpyruvate dioxygenase inhibitors

4-Hydroxyphenylpyruvate dioxygenase (HPPD), converting 4-hydroxyphenylpyruvate acid to homogentisate, is an important target for treating type I tyrosinemia and alkaptonuria due to its significant role in tyrosine catabolism. However, only one commercial drug, NTBC, also known as nitisinone, has been available for clinical use so far. Herein, we have elucidated the structure-based design of a series of pyrazolone-quinazolone hybrids that are novel potent human HPPD inhibitors through the successful integration of various techniques including computational simulations, organic synthesis, and biochemical characterization. Most of the new compounds displayed potent inhibitory activity against the recombinant human HPPD in nanomolar range. Compounds 3h and 3u were identified as the most potent candidates with Kivalues of around 10 nM against human HPPD, about three-fold more potent than NTBC. Molecular modeling indicated that the interaction between the pyrazolone ring and ferrous ion, and the hydrophobic interaction of quinazolone with its surrounding residues, such as Phe347 and Phe364, contributed greatly to the high potency of these inhibitors. Therefore, compounds 3h and 3u could be potentially useful for the treatment of type I tyrosinemia and other diseases with defects in tyrosine degradation.