ETHYL 3-CHLOROBENZOATE

The Benzoic acid, 3-chloro-, ethyl ester, with the CAS registry number of 1128-76-3, is also known as Ethyl m-chlorobenzoate. It belongs to the product categories of Aromatic Esters; Benzoic acid; Acids & Esters; Chlorine Compounds. Its EINECS registry number is 214-441-3. This chemical's molecular formula is C₉H₉ClO₂ and molecular weight is 184.62. What's more, its IUPAC name is Ethyl 3-chlorobenzoate. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should be avoided contact oxidant. Besides, you should ensure the work place is well-ventilated. During using it, you should avoid contacting with skin and eyes.

Physical properties about are: (1)ACD/LogP: 3.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.38; (4)ACD/LogD (pH 7.4): 3.38; (5)#H bond acceptors: 2; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 3; (8)Polar Surface Area: 26.3 Å²; (9)Index of Refraction: 1.522; (10)Molar Refractivity: 47.55 cm³; (11)Molar Volume: 155.7 cm³; (12)Surface Tension: 38.3 dyne/cm; (13)Density: 1.185 g/cm³; (14)Flash Point: 115.2 °C; (15)Enthalpy of Vaporization: 48 kJ/mol; (16)Boiling Point: 243 °C at 760 mmHg; (17)Vapour Pressure: 0.0329 mmHg at 25 °C.

Preparation of Benzoic acid, 3-chloro-, ethyl ester: this chemical is prepared by reaction of 3-Chloro-benzaldehyde oxime with Ethanol. The reaction needs reagents 2-Nitrobenzeneseleninic acid (2-NBSeA) and 30 % aq. H₂O₂. The reaction time is 4 days with reaction temperature of 20 °C. The yield is about 81 %.

Uses of Benzoic acid, 3-chloro-, ethyl ester: it is used to produce other chemicals. For example, it is used to produce 3-Amino-6-chloro-2-(4-methoxy-phenyl)-inden-1-one. The reaction needs reagent excess LDA and solvent Tetrahydrofuran. The reaction temperature is -10-20 °C. The yield is about 33 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)c1cc(Cl)ccc1
(2) InChI: InChI=1/C9H9ClO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3
(3) InChIKey: LVFRSNCBCHABAM-UHFFFAOYAZ