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| CAS No.: | 7335-27-5 |
|---|---|
| Name: | Ethyl 4-chlorobenzoate |
| Article Data: | 203 |
| Molecular Structure: | |
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| Formula: | C9H9ClO2 |
| Molecular Weight: | 184.622 |
| Synonyms: | Benzoicacid, p-chloro-, ethyl ester (6CI,7CI,8CI);4-(Ethoxycarbonyl)chlorobenzene;4-(Ethoxycarbonyl)phenyl chloride;4-Chlorobenzoic acid ethyl ester;Ethyl4-chlorobenzoate;Ethyl p-chlorobenzoate;NSC 10859;p-(Ethoxycarbonyl)phenylchloride; |
| EINECS: | 230-844-7 |
| Density: | 1,185 g/cm3 |
| Melting Point: | 71-73 °C |
| Boiling Point: | 238.1 °C at 760 mmHg |
| Flash Point: | 107.2 °C |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | R20/21/22 |
| PSA: | 26.30000 |
| LogP: | 2.51670 |
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Specification
This chemical is called Benzoic acid, 4-chloro-, ethyl ester, and its systematic name is ethyl 4-chlorobenzoate. With the molecular formula of C9H9ClO2, its molecular weight is 184.62. The CAS registry number of this chemical is 7335-27-5. Additionally, its product categories are Pharmaceutical Intermediates; Aromatic Esters; Phenylacetic acid; Acids & Esters; Chlorine Compounds.
Other characteristics of the Benzoic acid, 4-chloro-, ethyl ester can be summarised as followings: (1)ACD/LogP: 3.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.29; (4)ACD/LogD (pH 7.4): 3.29 ; (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)Polarizability: 18.85×10-24cm3; (13)Surface Tension: 38.3 dyne/cm; (14)Density: 1.185 g/cm3; (15)Flash Point: 107.2 °C; (16)Enthalpy of Vaporization: 47.5 kJ/mol; (17)Boiling Point: 238.1 °C at 760 mmHg; (18)Vapour Pressure: 0.0432 mmHg at 25°C.
Production method of this chemical: The Benzoic acid, 4-chloro-, ethyl ester could be obtained by the reactants of 4-chloro-benzoic acid and ethanol. This reaction needs the reagent of conc. H2SO4. The yield is 87 %. In addition, this reaction should be taken for 3 hours. The other condition is heating.
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Uses of this chemical: The 4-chloro-N-hydroxy-benzamide could be obtained by the reactant of Benzoic acid, 4-chloro-, ethyl ester. This reaction needs the reagents of methanol. sodium methylate,hydroxylamine.
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You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCC)c1ccc(Cl)cc1
2.InChI: InChI=1/C9H9ClO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3
3.InChIKey: RWBYCMPOFNRISR-UHFFFAOYAO