Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
3-(2-Chlorophenyl)propanoic acid |
EINECS | -0 |
CAS No. | 1643-28-3 | Density | 1.27 g/cm3 |
PSA | 37.30000 | LogP | 2.35720 |
Solubility | N/A | Melting Point |
94-96 °C |
Formula | C9H9ClO2 | Boiling Point | 306.577 °C at 760 mmHg |
Molecular Weight | 184.622 | Flash Point | 139.213 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 26-36/37/39 | Risk Codes | 36/37/38 |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
2-Chlorobenzenepropanoic acid; |
Article Data | 20 |
The IUPAC name of this chemical is 3-(2-Chlorophenyl)propionic acid. With the CAS registry number 1643-28-3, it is also named as Benzenepropanoic acid,2-chloro-. In addition, the molecular formula is C9H9ClO2 and the molecular weight is 184.62. It belongs to the class of Aromatic Propionic Acids. What's more, it should be stored in sealed container, and you should put them in a cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 1.93; (2)ACD/LogD (pH 5.5): 0.977; (3)ACD/BCF (pH 5.5): 1.927; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 29.925; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 2; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 37.3 Å2; (11)Index of Refraction: 1.559; (12)Molar Refractivity: 46.895 cm3; (13)Molar Volume: 145.334 cm3; (14)Polarizability: 18.59 ×10-24cm3; (15)Surface Tension: 47.39 dyne/cm; (16)Density: 1.27 g/cm3; (17)Flash Point: 139.213 °C; (18)Enthalpy of Vaporization: 57.769 kJ/mol; (19)Boiling Point: 306.577 °C at 760 mmHg.
Preparation of 3-(2-Chlorophenyl)propionic acid: it can be prepared by 3-(2-chloro-phenyl)-propionic acid ethyl ester. This reaction will need reagent KOH and solvents ethanol and H2O. The reaction time is 4 hours with ambient temperature. The yield is about 94%.
Uses of 3-(2-Chlorophenyl)propionic acid: it can react with (R)-1-(3-methoxyphenyl)ethylamine to get 3-(2-chloro-phenyl)-N-[1-(3-methoxy-phenyl)-ethyl]-propionamide. This reaction will need reagents DCC and DMAP and solvent CH2Cl2. The yield is about 95% at reaction temperature of 20 °C.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Although it is slightly harmful to the water, but you can not let a large number of this products contact with the groundwater, the waterway or sewage system. If without government permission, you can not put this material into surroundings.
You can still convert the following datas into molecular structure:
(1)SMILES: c1ccc(c(c1)CCC(=O)O)Cl
(2)InChI: InChI=1/C9H9ClO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4H,5-6H2,(H,11,12)
(3)InChIKey: KZMDFTFGWIVSNQ-UHFFFAOYAI