52947-05-4

Basic information

• Product Name: BENZOYL-CARBONYL-13C CHLORIDE
• Synonyms: BENZOYL-CARBONYL-13C CHLORIDE;BENZOYL-CARBONYL-13C CHLORIDE, 99 ATOM % 13C;BENZOYL CARBONYL;benzoyl chloride-carbonyl-13c;benzoyl chloride-α-13c
• CAS NO: 52947-05-4
• Molecular Formula: C₇H₅ClO
• Molecular Weight: 141.58
• Mol File: 52947-05-4.mol
• Article Data: 5

Chemical Properties

• Melting Point: −1 °C(lit.)
• Boiling Point: 198 °C(lit.)
• Flash Point: 156 °F
• Appearance: /
• Density: 1.219 g/mL at 25 °C
• Refractive Index: n20/D 1.553(lit.)
• CAS DataBase Reference: BENZOYL-CARBONYL-13C CHLORIDE(CAS DataBase Reference)
• NIST Chemistry Reference: BENZOYL-CARBONYL-13C CHLORIDE(52947-05-4)
• EPA Substance Registry System: BENZOYL-CARBONYL-13C CHLORIDE(52947-05-4)

Safety Data

• Hazard Codes: C
• Statements: 34
• Safety Statements: 26-45
• RIDADR: UN 1736 8/PG 2
• WGK Germany: 3
• Hazardous Substances Data: 52947-05-4(Hazardous Substances Data)

Usage

Description

BENZOYL-CARBONYL-13C CHLORIDE, also known as Benzenecarbonyl-13C chloride, is a stable, colorless liquid with a molecular formula of C7H4Cl2O and a molecular weight of 177.01 g/mol. It is a labeled derivative of benzoic acid and is commonly used in the synthesis of pharmaceuticals and agrochemicals. This chemical compound is often utilized in research and development as a stable isotope labeled starting material for the labeling of benzoic acid. Additionally, it is also used as a precursor in the preparation of radiolabeled compounds and for the identification of the functional groups in organic compounds through nuclear magnetic resonance (NMR) spectroscopy. Overall, BENZOYL-CARBONYL-13C CHLORIDE is a versatile compound that finds application in various fields of science and industry.

Uses

Used in Pharmaceutical Industry:
BENZOYL-CARBONYL-13C CHLORIDE is used as a starting material for the synthesis of pharmaceuticals, particularly for the labeling of benzoic acid. This allows for the tracking and analysis of the compound's metabolism and distribution within the body, which is crucial for understanding drug efficacy and safety.
Used in Agrochemical Industry:
BENZOYL-CARBONYL-13C CHLORIDE is used as a precursor in the preparation of agrochemicals, enabling the development of more effective and targeted pesticides and other agricultural products.
Used in Research and Development:
BENZOYL-CARBONYL-13C CHLORIDE is used as a stable isotope labeled starting material for research and development purposes. This allows scientists to study the behavior of benzoic acid and its derivatives in various biological systems, leading to advancements in drug discovery and understanding of biochemical processes.
Used in Radiolabeled Compound Preparation:
BENZOYL-CARBONYL-13C CHLORIDE is used as a precursor in the preparation of radiolabeled compounds, which are essential for various applications such as medical imaging, diagnostics, and tracing the movement of molecules within biological systems.
Used in Nuclear Magnetic Resonance (NMR) Spectroscopy:
BENZOYL-CARBONYL-13C CHLORIDE is used for the identification of functional groups in organic compounds through NMR spectroscopy. This technique is vital for the structural elucidation of complex organic molecules and the development of new chemical compounds.

Upstream product

• 108-86-1 bromobenzene 
• 1641-69-6 [13C]Carbon monoxide 
• 98-88-4 benzoyl chloride 
• 54522-91-7 [α-13C]-benzyl alcohol 

Downstream Products

• 132283-34-2 C₂₀⁽¹³⁾CH₁₇NO₃ 
• 132283-32-0 C₁₉⁽¹³⁾CH₁₄ClNO₃ 
• 132283-28-4 C₁₉⁽¹³⁾CH₁₄N₂O₅ 
• 114825-28-4 benzyl <(13)C-carboxy,(18)O-ether>benzoate 
• 80677-30-1 C₁₄⁽¹³⁾CH₁₁ClO₃ 
• 143215-26-3 C₁₉⁽¹³⁾CH₁₆O 
• 90685-28-2 2-carbomethoxy-4,6-dimethoxybenzophenone 
• 132283-30-8 C₁₉⁽¹³⁾CH₁₄ClNO₃ 
• 132283-36-4 C₂₀⁽¹³⁾CH₁₇NO₄ 
• 3881-15-0 <13C>-Triphenylmethanol 
• 10383-90-1 ⁽¹³⁾C-benzaldehyde 
• 88058-12-2 [α-¹³C]benzamide 
• 94-36-0 dibenzoyl peroxide 
• 224565-94-0 ethyl benzoyl-(3-13C) acetate 

Relevant articles and documents

Coordination behaviors of diphenylketene adsorbed in the nanocages of zeolite NaY and AgY

We investigated in detail how polar cumulene molecules like diphenylketene were accommodated in faujasite zeolite pores based on 13C CP/MAS and DD/MAS NMR analyses as well as quantum chemical calculations after adsorbing the molecule into the zeolite NaY or AgY having “hard” sodium ions or “soft” silver ions. Since the diphenylketene has such a specific structure that a carbonyl group (a hard base) is accumulated by a carbon-carbon double bond (a soft π base), which is conjugated with two benzene rings (soft π bases), it is possible for the diphenylketene to adopt multicoordination modes to different metal ions in the zeolite. Compared with the coordination modes of benzophenone and 1,1-diphenylethene adsorbed in the NaY and AgY, those of diphenylketene were identified, and specific coordination behaviors in the zeolite’s supercages were classified depending on the hard or soft metal characters: The C=O and phenyl coordination modes to Na+ in NaY prevail, while the C=C and phenyl coordination to Ag+ in AgY is favored. We also unveiled the difference in the molecular mobility depending on the types of cations in the zeolite by comparing the 13C CP/MAS and DD/MAS NMR spectra.

Convenient syntheses of [18O]Benzyl alcohol and [13C-carboxy,18O1]Benzoic acid of high isotopic purity

The title compounds may be prepared with high isotopic incorporation and in good yield.

Reaction Mechanisms of Gaseous Organic Cations. 20. Reactivity of Ionized 3-Phenylisoxazol-5(4H)-one

The chemistry of ionized 3-phenylisoxazol-5(4H)-one, which is relatively slow reacting in the gas phase, has been investigated by analysis of the mass-analyzed ion kinetic energy spectrum (MIKES), kinetic energy release, appearance energy, exact mass measurements and D, (15)N, (13)C labeling.Appropriate experiments show that the N,O-heterocyclic radical cations under study undergo unimolecular dissociations leading to the formation of benzoyl and formanilinium cations through pathways which involve phenyl migration.PhCO+ fragment ion formation must occur through a reaction channel akin to a thermochemical process.This implies a deep skeletal reorganization similar to an electrophilic substitution onto the aromatic ring and excludes the occurence of photochemical-like activation giving rise to isoxazole-oxazole ring isomerization.The decomposing ions possess, therefore, only a small excess energy, and have to follow only low-lying reaction channels.