51-39-8

Basic information

• Product Name: 3,4,5-TRICHLORO-BENZOICACID
• Synonyms: 3,4,5-TRICHLORO-BENZOICACID;Ai3-33273;Benzoic acid, 3,4,5-trichloro-;Brn 3267440
• CAS NO: 51-39-8
• Molecular Formula: C₇H₃Cl₃O₂
• Molecular Weight: 225.46
• Mol File: 51-39-8.mol
• Article Data: 6

Chemical Properties

• Melting Point: 208-210℃
• Boiling Point: 345.4°Cat760mmHg
• Flash Point: 162.7°C
• Appearance: /
• Density: 1.635
• Vapor Pressure: 2.35E-05mmHg at 25°C
• Refractive Index: 1.611
• Storage Temp.: Sealed in dry,Room Temperature
• PKA: 3.23±0.10(Predicted)
• CAS DataBase Reference: 3,4,5-TRICHLORO-BENZOICACID(CAS DataBase Reference)
• NIST Chemistry Reference: 3,4,5-TRICHLORO-BENZOICACID(51-39-8)
• EPA Substance Registry System: 3,4,5-TRICHLORO-BENZOICACID(51-39-8)

Safety Data

• Hazardous Substances Data: 51-39-8(Hazardous Substances Data)

Usage

General Description

3,4,5-Trichlorobenzoic Acid is a chemical compound categorized under the benzoic acid family. Its molecular formula is C7H3Cl3O2 and its molecular weight is 226.46 g/mol. It has three chlorine atoms attached to its phenyl ring, which makes it effective in various chemical reactions and industrial processes. This type of benzoic acid is mainly used as a building block in the production of chemical substances and pharmaceutical products. Its properties of being toxic and environmentally hazardous require proper handling and storage.

InChI:InChI=1/C7H3Cl3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,(H,11,12)

Upstream product

• 21472-86-6 3,4,5-trichloro-toluene 
• 7697-37-2 nitric acid 
• 124-38-9 carbon dioxide 
• 21928-51-8 5-bromo-1,2,3-trichloro-benzene 
• 87-61-6 1,2,3-trichlorobenzene 
• 37148-48-4 1-(4-amino-3,5-dichlorophenyl)-1-ethanone 
• 75-91-2 tert.-butylhydroperoxide 
• 35981-65-8 3’,4’,5’-Trichloroacetophenone 
• 7664-93-9 sulfuric acid 
• 56961-25-2 4-amino-3,5-dichlorobenzoic acid 
• 62909-66-4 4-Amino-3,5-dichlorobenzaldehyde 
• 860698-40-4 4-ethoxy-3,5-dinitro-benzoic acid ethyl ester 
• 85365-92-0 3,5-dinitro-4-methoxybenzoic acid 
• 915144-98-8 2,3,4-trichloro-1,5-phenylenebis(trimethylsilane) 

Downstream Products

• 120530-42-9 ethyl 3,4,5-trichlorobenzoate 
• 7520-67-4 3,4,5-trichloro-benzyl alcohol 
• 51719-68-7 (3,4,5-trichloro-phenyl)-acetic acid 
• 139256-46-5 (3,4,5-trichloro-phenyl)-acetonitrile 
• 79185-27-6 3,4,5-trichlorobenzyl chloride 
• 99508-32-4 3,4,5-trichloro-benzoic acid amide 
• 131179-85-6 2-[4-(((3,4,5-trichlorobenzoyl)-amino)methyl)phenoxy]-2-methyl propionic acid 
• 42221-50-1 3,4,5-trichloro-benzoyl chloride 

Relevant articles and documents

Dechlorination of polychloroaromatic acids effected by reducing system NiCl2-2,2′-bipyridyl (or 1,10-phenanthroline)-Zn

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Method for estimating SN1 rate constants: Solvolytic reactivity of benzoates

Nucleofugalities of pentafluorobenzoate (PFB) and 2,4,6-trifluorobenzoate (TFB) leaving groups have been derived from the solvolysis rate constants of X,Y-substituted benzhydryl PFBs and TFBs measured in a series of aqueous solvents, by applying the LFER equation: log k = sf(Ef + Nf). The heterolysis rate constants of dianisylmethyl PFB and TFB, and those determined for 10 more dianisylmethyl benzoates in aqueous ethanol, constitute a set of reference benzoates whose experimental ΔG ? have been correlated with the ΔH? (calculated by PCM quantum-chemical method) of the model epoxy ring formation. Because of the excellent correlation (r = 0.997), the method for calculating the nucleofugalities of substituted benzoate LGs have been established, ultimately providing a method for determination of the SN1 reactivity for any benzoate in a given solvent. Using the ΔG? vs ΔH? correlation, and taking sf based on similarity, the nucleofugality parameters for about 70 benzoates have been determined in 90%, 80%, and 70% aqueous ethanol. The calculated intrinsic barriers for substituted benzoate leaving groups show that substrates producing more stabilized LGs proceed over lower intrinsic barriers. Substituents on the phenyl ring affect the solvolysis rate of benzhydryl benzoates by both field and inductive effects.

Pharmacologically active CNS compound

The invention provides a series of compounds of formula (I) and salts thereof, wherein for example,R1 and R2, which may be the same or different each represent -NR13R14 where R13 and R14 may each independently represent hydrogen or alkyl or, taken together with the nitrogen atom to which they are attached form a heterocyclic ring, optionally substituted by one or more alkyl or arylalkyl groups and optionally containing a further heteroatom;, R3 is hydrogen, haloalkyl, alkoxymethyl or alkyl;, R4 is hydrogen, nitro or halo;, R5 is hydrogen or halo;, R6 is hydrogen, halo, nitro, amino, alkylamino or dialkylamino;, R7 is hydrogen or halo;, R8 is hydrogen or halo; The compounds may be used for the treatment or prophylaxis of a neurodegenerative or other neurological disorder of the CNS, the aetiology or which includes excessive release of the neurotransmitter glutamate.