400-99-7

Basic information

• Product Name: 4-Hydroxy-3-nitrobenzotrifluoride
• Synonyms: 2-NITRO-4-(TRIFLUOROMETHYL)PHENOL;4-HYDROXY-3-NITROBENZOTRIFLUORIDE;4-HYDROXY-3-NITROBENZOTRIFLUOROIDE;2-nitro-4-(trifluoromethyl)-pheno;2-nitro-alpha,alpha,alpha-trifluoro-p-creso;2-nitro-alpha,alpha,alpha-trifluoro-p-cresol;alpha,alpha,alpha-trifluoro-2-nitro-p-cresol;2-nitro-4-trifluoromethlphenol
• CAS NO: 400-99-7
• Molecular Formula: C₇H₄F₃NO₃
• Molecular Weight: 207.11
• EINECS: 206-927-9
• Product Categories: Phenol&Thiophenol&Mercaptan;Organic Building Blocks;Oxygen Compounds;Phenols
• Mol File: 400-99-7.mol
• Article Data: 12

Chemical Properties

• Boiling Point: 92-94 °C12 mm Hg(lit.)
• Flash Point: 203 °F
• Appearance: Yellow to orange/Liquid
• Density: 1.473 g/mL at 25 °C(lit.)
• Vapor Pressure: 0.157mmHg at 25°C
• Refractive Index: n20/D 1.504(lit.)
• Storage Temp.: Inert atmosphere,Room Temperature
• PKA: 5.53±0.14(Predicted)
• BRN: 2215510
• CAS DataBase Reference: 4-Hydroxy-3-nitrobenzotrifluoride(CAS DataBase Reference)
• NIST Chemistry Reference: 4-Hydroxy-3-nitrobenzotrifluoride(400-99-7)
• EPA Substance Registry System: 4-Hydroxy-3-nitrobenzotrifluoride(400-99-7)

Safety Data

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39-36
• WGK Germany: 3
• RTECS: GP2984950
• TSCA: T
• HazardClass: IRRITANT
• Hazardous Substances Data: 400-99-7(Hazardous Substances Data)

Usage

Description

4-Hydroxy-3-nitrobenzotrifluoride is an organic compound characterized by its molecular structure that features a hydroxyl group, a nitro group, and a trifluoromethyl group attached to a benzene ring. 4-Hydroxy-3-nitrobenzotrifluoride is known for its unique chemical properties and reactivity, making it a versatile intermediate in the synthesis of various organic compounds.

Uses

Used in Chemical Synthesis:
4-Hydroxy-3-nitrobenzotrifluoride is used as a key intermediate in the synthesis of various organic compounds, particularly those with pharmaceutical or agrochemical applications. Its unique functional groups allow for further chemical reactions and modifications, leading to the creation of a wide range of products.
Used in Pharmaceutical Industry:
In the pharmaceutical industry, 4-Hydroxy-3-nitrobenzotrifluoride is used as a building block for the development of new drugs. Its chemical structure can be modified to create molecules with specific biological activities, targeting various diseases and medical conditions.
Used in Agrochemical Industry:
4-Hydroxy-3-nitrobenzotrifluoride is also utilized in the agrochemical industry for the synthesis of novel compounds with pesticidal properties. Its unique structure can be tailored to target specific pests or pathogens, leading to the development of more effective and environmentally friendly agrochemicals.
Used in the Synthesis of 2-Methyl-2-[2-Nitro-4-(Trifluoromethyl)Phenoxy]Propionic Acid Ethyl Ester:
4-Hydroxy-3-nitrobenzotrifluoride is used as a starting material in the synthesis of 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propionic acid ethyl ester, a compound with potential applications in various fields, including pharmaceuticals and materials science.

Safety Profile

Moderately toxic byintraperitoneal route. When heated to decomposition itemits toxic vapors of NOx and Fí.

InChI:InChI=1/C7H4F3NO3/c8-7(9,10)4-1-2-6(12)5(3-4)11(13)14/h1-3,12H

Upstream product

• 121-17-5 2-chloro-3-nitro-5-trifluoromethylbenzene 
• 400-98-6 4-trifluoromethyl-2-nitroaniline 
• 139-07-1 zephirol 
• 109-86-4 2-methoxy-ethanol 
• 402-45-9 4-hydroxybenzotrifluoride 

Downstream Products

• 454-81-9 2-amino-4-(trifluoromethyl)phenol 
• 393-77-1 α,α,α-Trifluoro-2,6-dinitro-p-cresol 
• 167855-66-5 2-(2-nitro-4-trifluoromethylphenoxy)isobutyraldehyde 
• 851190-63-1 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propionic acid ethyl ester 
• 368-11-6 N-(2-hydroxy-5-(trifluoromethyl)phenyl)acetamide 
• 870194-59-5 1-but-2-ynyloxy-2-nitro-4-trifluoromethyl-benzene 
• 206759-48-0 2-bromo-6-nitro-4-(trifluoromethyl)phenol 
• 112250-01-8 2-amino-4-(trifluoromethyl)phenol hydrochloride 
• 609850-69-3 C₂₃H₂₂F₇NO₂ 

Relevant articles and documents

HMOX1 inducers

The present invention is related to compounds of structure (I) as heme oxygenase 1 (HMOX 1) inducers. The present invention is also related a method of controlling the activity or the amount, or both the activity and the amount, of heme-oxygenase 1 in a mammalian subject. The definitions of the variables are provided herein.

Synthesis and in vitro antimycobacterial and isocitrate lyase inhibition properties of novel 2-methoxy-2′-hydroxybenzanilides, their thioxo analogues and benzoxazoles

A new series of 2-methoxy-2′-hydroxybenzanilide derivatives and their thioxo analogues have been synthesised and characterised by IR, NMR and elemental analysis. These compounds were investigated for their in vitro antimycobacterial activities against Mycobacterium tuberculosis 331/88, Mycobacterium avium 330/88, Mycobacterium kansasii 235/80, clinically isolated M. kansasii 6509/96 and the ability to act as in vitro isocitrate lyase inhibitors. The best ICL inhibitors were two compounds from the thiobenzanilide group (8f, 8m), which exhibited an inhibition potential that was equal to the standard compound, 3-nitropropionic acid. In addition, the best antimycobacterial properties were exhibited by benzanilide derivatives 6h, 6k and 6l with 5-Cl and 4′ or 5′ Cl/Br substitution. For all the thiobenzanilide derivatives tested, two conformers were observed in the NMR spectra, which is most likely due to the hindered rotation of the C-N bond.

Syntheses and bioactivity of o- or p-trifluoromethylphenyl phosphates

o- and p-Trifluoromethylphenyl phosphates designed as mechanism-based phosphotyrosine phosphatase inactivators have been prepared. Some of them show herbicidal activities.