1012-84-6

Basic information

• Product Name: PENTACHLOROBENZOIC ACID
• Synonyms: pentachloro-benzoicaci;pentachlorobenzoicacid;perchlorobenzoicacid
• CAS NO: 1012-84-6
• Molecular Formula: C₇HCl₅O₂
• Molecular Weight: 294.34664
• Mol File: 1012-84-6.mol
• Article Data: 5

Chemical Properties

• Melting Point: 209.3°C
• Boiling Point: 379.1 °C at 760 mmHg
• Flash Point: 183 °C
• Appearance: /
• Density: 1.7324 (estimate)
• Vapor Pressure: 2.02E-06mmHg at 25°C
• Refractive Index: 1.631
• CAS DataBase Reference: PENTACHLOROBENZOIC ACID(CAS DataBase Reference)
• NIST Chemistry Reference: PENTACHLOROBENZOIC ACID(1012-84-6)
• EPA Substance Registry System: PENTACHLOROBENZOIC ACID(1012-84-6)

Safety Data

• Hazardous Substances Data: 1012-84-6(Hazardous Substances Data)

Usage

General Description

Pentachlorobenzoic acid is a synthetic organic compound with the chemical formula C7HCl5O2. It is a derivative of benzoic acid and contains five chlorine atoms attached to the benzene ring. Pentachlorobenzoic acid is a white crystalline solid that is insoluble in water but soluble in organic solvents. It is primarily used as an intermediate in the production of other chemicals, such as pesticides and herbicides. Its main application is as a precursor to produce pentachlorophenol, which is used as a wood preservative and in the production of herbicides and fungicides. Pentachlorobenzoic acid is considered to be toxic, with potential environmental and health hazards, and its use and production are regulated in many countries.

InChI:InChI=1/C7HCl5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)

Upstream product

• 119-61-9 benzophenone 
• 90-47-1 xanth-9-one 
• 52598-45-5 perchlorophenylacetylene 
• 21703-93-5 octachlorocycloheptatriene 
• 719-54-0 10-methyl-9, 10-dihydro-9-acridinone 
• 7647-18-9 antimonypentachloride 
• 7553-56-2 iodine 
• 7790-94-5 chlorosulfonic acid 
• 7782-50-5 chlorine 
• 65-85-0 benzoic acid 
• 124-38-9 carbon dioxide 
• 118-74-1 hexachlorobenzene 
• 98-07-7 Benzotrichlorid 
• 37123-28-7 (pentachlorophenyl)acetylene 

Downstream Products

• 17911-72-7 Trimethylzinn(IV)-pentachlorbenzoat 
• 25459-26-1 Pentachlorbenzoesaeureanhydrid 
• 51-39-8 3,4,5-trichlorobenzoic acid 
• 25299-86-9 Pentachlorbenzoesaeure-essigsaeure-anhydrid 
• 1825-23-6 pentachlorobenzoyl chloride 
• 51877-62-4 Pentachlorbenzoesaeure-methylester 

Relevant articles and documents

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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.

Cross-Conjugated Polychlorinated Derivatives of Cycloheptatriene from Octachlorocycloheptatriene and Hexachlorotropone

A new convenient synthesis of hexachlorotropone (6) and some condensation reactions of 6 are described, yielding novel polychlorinated cross-conjugated derivatives of cycloheptatriene.Treatment of octachlorocycloheptatriene (5) with benzene/CF3SO3Ag and p