Product Name

  • Name

    Ethyl 2-chloro-5-iodobenzoate

  • EINECS
  • CAS No. 289039-54-9
  • Article Data3
  • CAS DataBase
  • Density 1.745 g/cm3
  • Solubility
  • Melting Point
  • Formula C9H8ClIO2
  • Boiling Point 328.7 °C at 760 mmHg
  • Molecular Weight 310.519
  • Flash Point 152.6 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 289039-54-9 (Ethyl 2-chloro-5-iodobenzoate)
  • Hazard Symbols
  • Synonyms 2-Chloro-5-iodobenzoic acid, ethyl ester;
  • PSA 26.30000
  • LogP 3.12130

Synthetic route

ethanol
64-17-5

ethanol

2-chloro-5-iodobenzoic acid
19094-56-5

2-chloro-5-iodobenzoic acid

ethyl 2-chloro-5-iodobenzoate
289039-54-9

ethyl 2-chloro-5-iodobenzoate

Conditions
ConditionsYield
With hydrogenchloride In water for 12h; Reflux;1.74 g
4-bromo-1H-pyrazole
2075-45-8

4-bromo-1H-pyrazole

ethyl 2-chloro-5-iodobenzoate
289039-54-9

ethyl 2-chloro-5-iodobenzoate

ethyl 5-(4-bromopyrazol-1-yl)-2-chlorobenzoate

ethyl 5-(4-bromopyrazol-1-yl)-2-chlorobenzoate

Conditions
ConditionsYield
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
ethyl 2-chloro-5-iodobenzoate
289039-54-9

ethyl 2-chloro-5-iodobenzoate

ethyl 2-chloro-5-[4-[2,6-dimethyl-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]phenyl]pyrazol-1-yl]benzoate

ethyl 2-chloro-5-[4-[2,6-dimethyl-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]phenyl]pyrazol-1-yl]benzoate

Conditions
ConditionsYield
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
ethyl 2-chloro-5-iodobenzoate
289039-54-9

ethyl 2-chloro-5-iodobenzoate

2-chloro-5-[4-[2,6-dimethyl-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]phenyl]pyrazol-1-yl]benzoic acid

2-chloro-5-[4-[2,6-dimethyl-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]phenyl]pyrazol-1-yl]benzoic acid

Conditions
ConditionsYield
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
ethyl 2-chloro-5-iodobenzoate
289039-54-9

ethyl 2-chloro-5-iodobenzoate

2-chloro-N-cyclopropyl-5-[4-[2,6-dimethyl-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]phenyl]pyrazol-1-yl]benzamide

2-chloro-N-cyclopropyl-5-[4-[2,6-dimethyl-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]phenyl]pyrazol-1-yl]benzamide

Conditions
ConditionsYield
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
ethyl 2-chloro-5-iodobenzoate
289039-54-9

ethyl 2-chloro-5-iodobenzoate

2-chloro-5-[4-[2,6-dimethyl-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]phenyl]pyrazol-1-yl]benzoic acid chloride

2-chloro-5-[4-[2,6-dimethyl-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]phenyl]pyrazol-1-yl]benzoic acid chloride

Conditions
ConditionsYield
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
ethyl 2-chloro-5-iodobenzoate
289039-54-9

ethyl 2-chloro-5-iodobenzoate

2-chloro-5-(cyclopropylethynyl) benzoic acid
1346141-19-2

2-chloro-5-(cyclopropylethynyl) benzoic acid

Conditions
ConditionsYield
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
Cyclopropylacetylene
6746-94-7

Cyclopropylacetylene

ethyl 2-chloro-5-iodobenzoate
289039-54-9

ethyl 2-chloro-5-iodobenzoate

ethyl 2-chloro-5-(cyclopropylethynyl)benzoate
1346141-18-1

ethyl 2-chloro-5-(cyclopropylethynyl)benzoate

Conditions
ConditionsYield
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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