61469-49-6

Basic information

• Product Name: (4-chlorophenyl) propanoate
• Synonyms: (4-chlorophenyl) propanoate
• CAS NO: 61469-49-6
• Molecular Formula: C₉H₉ClO₂
• Molecular Weight: 184.6196
• Mol File: 61469-49-6.mol
• Article Data: 7

Chemical Properties

• Boiling Point: 249.4 °C at 760 mmHg
• Flash Point: 115.4 °C
• Appearance: /
• Density: 1.187 g/cm³
• Vapor Pressure: 0.0229mmHg at 25°C
• Refractive Index: 1.517
• CAS DataBase Reference: (4-chlorophenyl) propanoate(CAS DataBase Reference)
• NIST Chemistry Reference: (4-chlorophenyl) propanoate(61469-49-6)
• EPA Substance Registry System: (4-chlorophenyl) propanoate(61469-49-6)

Safety Data

• Hazardous Substances Data: 61469-49-6(Hazardous Substances Data)

Usage

General Description

(4-chlorophenyl) propanoate is a chemical compound with the molecular formula C9H9ClO2. It is also known as 4-Chlorophenyl propionate and is derived from phenylpropanoic acid. This chemical compound is commonly used as a flavoring agent in the food industry and as an essential oil in cosmetic and pharmaceutical products. It is known for its sweet, fruity aroma and is often used in the production of perfumes and fragrances. Additionally, it has potential applications in the field of agriculture as a pesticide or herbicide due to its chemical properties and biological activity.

InChI:InChI=1/C9H9ClO2/c1-2-9(11)12-8-5-3-7(10)4-6-8/h3-6H,2H2,1H3

Upstream product

• 106-48-9 4-chloro-phenol 
• 123-62-6 propionic acid anhydride 
• 802294-64-0 propionic acid 
• 79-03-8 propionyl chloride 

Downstream Products

• 107832-32-6 (R)-1-phenylethyl propionate 
• 98-86-2 acetophenone 
• 120-45-6 1-phenylethyl propanoate 
• 2892-16-2 5'-chloro-2'-hydroxypropiophenone 
• 2892-15-1 3-bromo-5-chloro-2-hydroxypropiophenone 

Relevant articles and documents

Synthesis, experimental and theoretical study of novel 2-haloalkyl (-CF2H, -CCl2H, -CF2CF3)-, 3-bromo and bromomethyl substituted chromones

A set of seven new chromones with 2-haloalkyl (-CF2H, -CCl2H, -CF2CF3) and 3-bromo and bromomethyl substituents were synthesized. The novel compounds were studied by DFT calculations and characterized by vibrational spectroscopy (IR and Raman) in solid state, and NMR (1H, 13C and 19F) and UV–vis spectroscopy in solution. The crystal structure of 3-dibromomethyl-2-difluoromethyl chromone was determined by X-ray diffraction. Due to extended π-bond delocalization, the organic framework is planar and lies on a crystallographic m-mirror plane. The intermolecular non-covalent interactions of 3-dibromomethyl-2-difluoromethyl chromone, as π?π stacking arrangements, F?H hydrogen bonds and O?Br contacts were evaluated by Hirshfeld surfaces analysis. These intermolecular contacts, which affect the absorption bands location of the involved groups, were also detected in the vibrational spectra.

How much does the hybridization of a carbon atom affect the transmission of the substituent effect on the chemical shift?

1H and 13C NMR spectra of aryl esters of propionic acid, acrylic acid, and propiolic acid were systematically examined to find out the substituent effect on the chemical shift. The values of the chemical shift of the carbonyl carbon showed an inverse correlation with the Hammett ?3 values, and the magnitude of the slope was the largest with the propiolates. The ?± carbons of acrylates and propiolates also showed an inverse correlation with much smaller values of the slopes than those of the carbonyl carbons; but those of the propionates showed absolutely no correlation. However, the ?2 carbons of acrylates and propiolates showed normal correlation with larger values of the slopes. The signs and the magnitudes of the slopes may be understood by the transmission of the substituent electronic effect through bonds as well as through space. The propiolyloxy group also showed a significantly large effect on the 13C chemical shift values of the benzene ring.

Flavanonol derivatives and hair-nourishing, hair growing compositions containing the derivatives

The present invention relates to flavanonol derivatives represented by formula (1): STR1 (wherein R1 represents an alkyl group, and each of R2 and R3 represents a hydrogen atom, an alkyl group which may have a substituent,