941-02-6

Basic information

• Product Name: Benzoic acid, compd. with N,N-diethylethanamine (1:1)
• CAS NO: 941-02-6
• Molecular Formula: C7H6O2.C6H15N
• Molecular Weight: 223.315
• Mol File: 941-02-6.mol
• Article Data: 4

Chemical Properties

• CAS DataBase Reference: Benzoic acid, compd. with N,N-diethylethanamine (1:1)(CAS DataBase Reference)
• NIST Chemistry Reference: Benzoic acid, compd. with N,N-diethylethanamine (1:1)(941-02-6)
• EPA Substance Registry System: Benzoic acid, compd. with N,N-diethylethanamine (1:1)(941-02-6)

Safety Data

• Hazardous Substances Data: 941-02-6(Hazardous Substances Data)

Upstream product

• 643-75-4 1,3-diphenyl-propane-1,2,3-trione 
• 121-44-8 triethylamine 
• 65-85-0 benzoic acid 

Downstream Products

• 86477-35-2 Benzoic acid (1R,3aS,3bR,5aS,6aR,8R,8aR,9aS,9bS,11aR)-8-chloro-1-((R)-1,5-dimethyl-hexyl)-9a,11a-dimethyl-7-oxo-octadecahydro-cyclobuta[h]cyclopenta[a]phenanthren-6a-yl ester 
• 103864-99-9 t-butyl 3-benzoyloxymethyl-7-methoxycarbonylamino-2-cephem-4-carboxyl 
• 103841-56-1 methyl 3-benzoyloxymethyl-7-phthalimido-3-cephem-4-carboxylate 
• 103841-57-2 methyl 3-benzoyloxymethyl-7-phthalimido-2-cephem-4-carboxylate 
• 613-94-5 benzoic acid hydrazide 

Relevant articles and documents

Molecular structures of triethylamine complexes with benzoic and pivalic acids

Dissolution of benzoic or pivalic acid in excess triethylamine followed by crystallization was found to yield single crystals of 1 : 1 and 1 : 2 complexes, respectively. X-ray crystallography have shown that the complex with benzoic acid is an (Et3/

Mechanistic studies of the O2-dependent aliphatic carbon-carbon bond cleavage reaction of a nickel enolate complex

The mononuclear nickel(II) enolate complex [(6-Ph2TPA)Ni(PhC(O)C(OH)C(O)Ph] ClO4 (I) was the first reactive model complex for the enzyme/substrate (ES) adduct in nickel(II)-containing acireductone dioxygenases (ARDs) to be reported. In this contribution, the mechanism of its O 2-dependent aliphatic carbon-carbon bond cleavage reactivity was further investigated. Stopped-flow kinetic studies revealed that the reaction of I with O2 is second-order overall and is ～ 80 times slower at 25 °C than the reaction involving the enolate salt [Me4N][PhC(O) C(OH)C(O)Ph]. Computational studies of the reaction of the anion [PhC(O)C(OH)C(O)Ph]- with O2 support a hydroperoxide mechanism wherein the first step is a redox process that results in the formation of 1,3-diphenylpropanetrione and HOO-. Independent experiments indicate that the reaction between 1,3-diphenylpropanetrione and HOO- results in oxidative aliphatic carbon-carbon bond cleavage and the formation of benzoic acid, benzoate, and CO:CO2 ( ～ 12:1). Experiments in the presence of a nickel(II) complex gave a similar product distribution, albeit benzil [PhC(O)C(O)Ph] is also formed, and the CO:CO2 ratio is ～ 1.5:1. The results for the nickel(II)-containing reaction match those found for the reaction of I with O2 and provide support for a trione/HOO- pathway for aliphatic carbon-carbon bond cleavage. Overall, I is a reasonable structural model for the ES adduct formed in the active site of Ni"ARD. However, the presence of phenyl appendages at both C(1) and C(3) in the [PhC(O)C(OH)C(O)Ph]- anion results in a reaction pathway for O2-dependent aliphatic carbon-carbon bond cleavage (via a trione intermediate) that differs from that accessible to C(1)- H acireductone species. This study, as the first detailed investigation of the O2 reactivity of a nickel(II) enolate complex of relevance to Ni"ARD, provides insight toward understanding the chemical factors involved in the O2 reactivity of metal acireductone species.