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Cas Database |
| Name |
Ethyl 2-chloro-5-iodobenzoate |
EINECS | N/A |
| CAS No. | 289039-54-9 | Density | 1.745 g/cm3 |
| PSA | 26.30000 | LogP | 3.12130 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C9H8ClIO2 | Boiling Point | 328.7 °C at 760 mmHg |
| Molecular Weight | 310.519 | Flash Point | 152.6 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
2-Chloro-5-iodobenzoic acid, ethyl ester; |
Article Data | 3 |
Ethyl 2-chloro-5-iodobenzoate Synthetic route
| Conditions | Yield |
|---|---|
| With hydrogenchloride In water for 12h; Reflux; | 1.74 g |
- 2075-45-8
4-bromo-1H-pyrazole
- 289039-54-9
ethyl 2-chloro-5-iodobenzoate
| Conditions | Yield |
|---|---|
| With trans-N,N'-dimethyl-1,2-cyclohexyldiamine; copper(l) iodide; potassium carbonate In N,N-dimethyl-formamide for 1h; Inert atmosphere; Reflux; | 1.41 g |
| With trans-N,N'-dimethyl-1,2-cyclohexyldiamine; copper(l) iodide; potassium carbonate In N,N-dimethyl-formamide for 1h; Inert atmosphere; Reflux; | 1.41 g |
- 289039-54-9
ethyl 2-chloro-5-iodobenzoate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: potassium carbonate; trans-N,N'-dimethyl-1,2-cyclohexyldiamine; copper(l) iodide / N,N-dimethyl-formamide / 1 h / Inert atmosphere; Reflux 2: tetrakis(triphenylphosphine) palladium(0); sodium hydrogencarbonate / isopropyl alcohol / Inert atmosphere; Reflux View Scheme | |
| Multi-step reaction with 2 steps 1: potassium carbonate; trans-N,N'-dimethyl-1,2-cyclohexyldiamine; copper(l) iodide / N,N-dimethyl-formamide / 1 h / Inert atmosphere; Reflux 2: sodium hydrogencarbonate; tetrakis(triphenylphosphine) palladium(0) / isopropyl alcohol; water / Inert atmosphere; Reflux View Scheme |
- 289039-54-9
ethyl 2-chloro-5-iodobenzoate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: potassium carbonate; trans-N,N'-dimethyl-1,2-cyclohexyldiamine; copper(l) iodide / N,N-dimethyl-formamide / 1 h / Inert atmosphere; Reflux 2: tetrakis(triphenylphosphine) palladium(0); sodium hydrogencarbonate / isopropyl alcohol / Inert atmosphere; Reflux 3: sodium hydroxide; methanol / 3 h / Reflux View Scheme | |
| Multi-step reaction with 3 steps 1: potassium carbonate; trans-N,N'-dimethyl-1,2-cyclohexyldiamine; copper(l) iodide / N,N-dimethyl-formamide / 1 h / Inert atmosphere; Reflux 2: sodium hydrogencarbonate; tetrakis(triphenylphosphine) palladium(0) / isopropyl alcohol; water / Inert atmosphere; Reflux 3: sodium hydroxide; methanol / 3 h / Reflux View Scheme |
- 289039-54-9
ethyl 2-chloro-5-iodobenzoate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1: potassium carbonate; trans-N,N'-dimethyl-1,2-cyclohexyldiamine; copper(l) iodide / N,N-dimethyl-formamide / 1 h / Inert atmosphere; Reflux 2: tetrakis(triphenylphosphine) palladium(0); sodium hydrogencarbonate / isopropyl alcohol / Inert atmosphere; Reflux 3: sodium hydroxide; methanol / 3 h / Reflux 4: thionyl chloride / toluene / 2 h / 80 °C 5: dichloromethane / 2 h / 20 °C View Scheme | |
| Multi-step reaction with 5 steps 1: potassium carbonate; trans-N,N'-dimethyl-1,2-cyclohexyldiamine; copper(l) iodide / N,N-dimethyl-formamide / 1 h / Inert atmosphere; Reflux 2: sodium hydrogencarbonate; tetrakis(triphenylphosphine) palladium(0) / isopropyl alcohol; water / Inert atmosphere; Reflux 3: sodium hydroxide; methanol / 3 h / Reflux 4: thionyl chloride / toluene / 2 h / 80 °C 5: dichloromethane / 2 h / 20 °C View Scheme |
- 289039-54-9
ethyl 2-chloro-5-iodobenzoate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: potassium carbonate; trans-N,N'-dimethyl-1,2-cyclohexyldiamine; copper(l) iodide / N,N-dimethyl-formamide / 1 h / Inert atmosphere; Reflux 2: tetrakis(triphenylphosphine) palladium(0); sodium hydrogencarbonate / isopropyl alcohol / Inert atmosphere; Reflux 3: sodium hydroxide; methanol / 3 h / Reflux 4: thionyl chloride / toluene / 2 h / 80 °C View Scheme | |
| Multi-step reaction with 4 steps 1: potassium carbonate; trans-N,N'-dimethyl-1,2-cyclohexyldiamine; copper(l) iodide / N,N-dimethyl-formamide / 1 h / Inert atmosphere; Reflux 2: sodium hydrogencarbonate; tetrakis(triphenylphosphine) palladium(0) / isopropyl alcohol; water / Inert atmosphere; Reflux 3: sodium hydroxide; methanol / 3 h / Reflux 4: thionyl chloride / toluene / 2 h / 80 °C View Scheme |
- 289039-54-9
ethyl 2-chloro-5-iodobenzoate
- 1346141-19-2
2-chloro-5-(cyclopropylethynyl) benzoic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine / 13 h / 20 °C 2: sodium hydroxide; water / ethanol / 15 h / 20 °C View Scheme |
- 6746-94-7
Cyclopropylacetylene
- 289039-54-9
ethyl 2-chloro-5-iodobenzoate
- 1346141-18-1
ethyl 2-chloro-5-(cyclopropylethynyl)benzoate
| Conditions | Yield |
|---|---|
| With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine at 20℃; for 13h; | 1.26 g |
Ethyl 2-chloro-5-iodobenzoate Specification
The Ethyl 2-chloro-5-iodobenzoate, with the CAS registry number 289039-54-9, is also known as Benzoic acid, 2-chloro-5-iodo-, ethyl ester. It belongs to the product categories of Acids & Esters; Chlorine Compounds; Iodine Compounds. This chemical's molecular formula is C9H8ClIO2 and molecular weight is 310.52. What's more, its systematic name is Ethyl 2-chloro-5-iodo-benzoate.
Physical properties about Ethyl 2-chloro-5-iodobenzoate are: (1)ACD/LogP: 4.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.05; (4)ACD/LogD (pH 7.4): 4.05; (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: 1.595; (10)Molar Refractivity: 60.46 cm3; (11)Molar Volume: 177.8 cm3; (12)Polarizability: 23.96×10-24 cm3; (13)Surface Tension: 46 dyne/cm; (14)Density: 1.745 g/cm3; (15)Flash Point: 152.6 °C; (16)Enthalpy of Vaporization: 57.12 kJ/mol; (17)Boiling Point: 328.7 °C at 760 mmHg; (18)Vapour Pressure: 0.000186 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)c1cc(I)ccc1Cl
(2) InChI: InChI=1/C9H8ClIO2/c1-2-13-9(12)7-5-6(11)3-4-8(7)10/h3-5H,2H2,1H3
(3) InChIKey: YKRGIJMFCRDMOU-UHFFFAOYAO
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