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1-(2-Iodoethyl)-4-octylbenzene
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Name

1-(2-Iodoethyl)-4-octylbenzene

 EINECS N/A
CAS No. 162358-07-8 Density 1.261 g/cm3
PSA 0.00000 LogP 5.56710
Solubility N/A Melting Point N/A
Formula C16H25I Boiling Point 367.927 °C at 760 mmHg
Molecular Weight 344.279 Flash Point 152.798 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 162358-07-8 (Benzene, 1-(2-iodoethyl)-4-octyl-) Hazard Symbols N/A
Synonyms

1-(2-iodoethyl)-4-octylbenzene

Article Data 9

1-(2-Iodoethyl)-4-octylbenzene Synthetic route

162358-06-7

4-octylphenethyl methanesulfonate

162358-07-8

1-(2-iodoethyl)-4-octylbenzene

Conditions
ConditionsYield
With lithium iodide In tetrahydrofuran at 20℃; for 4h;5.37 g
With sodium iodide In butanone for 2h; Iodination; Heating;16.0 g
With sodium iodide In tetrahydrofuran at 20℃;70 g
With tetra-(n-butyl)ammonium iodide; sodium iodide for 3h; Inert atmosphere;150 g
With sodium iodide In acetone at 20℃; for 19h;0.44 g
501-94-0

p-hydroxyphenethyl alcohol

162358-07-8

1-(2-iodoethyl)-4-octylbenzene

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: 98 percent / NaHSO4 on silica / hexane / 26 h / Heating
2: 94 percent / pyridine / CH2Cl2 / 1 h / 20 °C
3: 20 percent / Fe(acac)3; NMP / tetrahydrofuran / 1 h
4: Et3N / CH2Cl2 / 1 h
5: 5.37 g / LiI / tetrahydrofuran / 4 h / 20 °C
View Scheme
58556-55-1

2-(4-hydroxyphenyl)ethyl acetate

162358-07-8

1-(2-iodoethyl)-4-octylbenzene

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: 94 percent / pyridine / CH2Cl2 / 1 h / 20 °C
2: 20 percent / Fe(acac)3; NMP / tetrahydrofuran / 1 h
3: Et3N / CH2Cl2 / 1 h
4: 5.37 g / LiI / tetrahydrofuran / 4 h / 20 °C
View Scheme
162358-05-6

2-(4-Octylphenyl)ethyl alcohol

162358-07-8

1-(2-iodoethyl)-4-octylbenzene

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: Et3N / CH2Cl2 / 1 h
2: 5.37 g / LiI / tetrahydrofuran / 4 h / 20 °C
View Scheme
Multi-step reaction with 2 steps
1: Et3N / CH2Cl2 / 1 h / 20 °C
2: 16.0 g / NaI / butan-2-one / 2 h / Heating
View Scheme
Multi-step reaction with 2 steps
1.1: triethylamine / dichloromethane / 0.5 h
1.2: 3 h / 0 - 20 °C
2.1: sodium iodide / tetrahydrofuran / 20 °C
View Scheme
162358-04-5

acetic acid 2-(4-octylphenyl)ethyl ester

162358-07-8

1-(2-iodoethyl)-4-octylbenzene

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 93 percent / NaOMe / methanol / 8 h / 20 °C
2: Et3N / CH2Cl2 / 1 h
3: 5.37 g / LiI / tetrahydrofuran / 4 h / 20 °C
View Scheme
Multi-step reaction with 3 steps
1: 3.40 g / NaOMe; MeOH / 2 h / Heating
2: Et3N / CH2Cl2 / 1 h / 20 °C
3: 16.0 g / NaI / butan-2-one / 2 h / Heating
View Scheme
Multi-step reaction with 3 steps
1.1: sodium methylate / methanol / 3 h / 20 °C
2.1: triethylamine / dichloromethane / 0.5 h
2.2: 3 h / 0 - 20 °C
3.1: sodium iodide / tetrahydrofuran / 20 °C
View Scheme
Multi-step reaction with 2 steps
1: sodium hydroxide / water; methanol / 0.2 - 0.3 °C
2: sodium iodide / butanone / 0.67 h / 0.8 - 0.85 °C
View Scheme
712223-57-9

acetic acid 2-[4-(trifluoromethanesulfonyloxy)phenyl]ethyl ester

162358-07-8

1-(2-iodoethyl)-4-octylbenzene

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 20 percent / Fe(acac)3; NMP / tetrahydrofuran / 1 h
2: Et3N / CH2Cl2 / 1 h
3: 5.37 g / LiI / tetrahydrofuran / 4 h / 20 °C
View Scheme
111-64-8

n-octanoic acid chloride

162358-07-8

1-(2-iodoethyl)-4-octylbenzene

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: 43 percent / AlCl3 / 1,2-dichloro-ethane / 3 h / 20 °C
2: triethylsilane; TFA / 1,2-dichloro-ethane / 3 h / 20 °C
3: 3.40 g / NaOMe; MeOH / 2 h / Heating
4: Et3N / CH2Cl2 / 1 h / 20 °C
5: 16.0 g / NaI / butan-2-one / 2 h / Heating
View Scheme
Multi-step reaction with 5 steps
1.1: aluminum (III) chloride / 1,2-dichloro-ethane / 0 - 20 °C
2.1: triethylsilane; trifluoroacetic acid / 20 °C
3.1: sodium methylate / methanol / 3 h / 20 °C
4.1: triethylamine / dichloromethane / 0.5 h
4.2: 3 h / 0 - 20 °C
5.1: sodium iodide / tetrahydrofuran / 20 °C
View Scheme
Multi-step reaction with 5 steps
1.1: aluminum (III) chloride / 0.01 h / 0.25 - 0.3 °C
1.2: 0 h / 0.2 - 0.5 °C
2.1: sodium hydroxide / water; methanol / 1.5 h / 0.1 - 0.3 °C
3.1: palladium 10% on activated carbon; hydrogen / 0 h / 0.4 °C / Autoclave
4.1: sodium hydroxide / water; methanol / 0.2 - 0.3 °C
5.1: sodium iodide / butanone / 0.67 h / 0.8 - 0.85 °C
View Scheme
103-45-7

acetic acid phenethyl ester

162358-07-8

1-(2-iodoethyl)-4-octylbenzene

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: 43 percent / AlCl3 / 1,2-dichloro-ethane / 3 h / 20 °C
2: triethylsilane; TFA / 1,2-dichloro-ethane / 3 h / 20 °C
3: 3.40 g / NaOMe; MeOH / 2 h / Heating
4: Et3N / CH2Cl2 / 1 h / 20 °C
5: 16.0 g / NaI / butan-2-one / 2 h / Heating
View Scheme
Multi-step reaction with 5 steps
1.1: aluminum (III) chloride / 0.01 h / 0.25 - 0.3 °C
1.2: 0 h / 0.2 - 0.5 °C
2.1: sodium hydroxide / water; methanol / 1.5 h / 0.1 - 0.3 °C
3.1: palladium 10% on activated carbon; hydrogen / 0 h / 0.4 °C / Autoclave
4.1: sodium hydroxide / water; methanol / 0.2 - 0.3 °C
5.1: sodium iodide / butanone / 0.67 h / 0.8 - 0.85 °C
View Scheme
162358-03-4

2-(4-octanoylphenyl)ethyl acetate

162358-07-8

1-(2-iodoethyl)-4-octylbenzene

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: triethylsilane; TFA / 1,2-dichloro-ethane / 3 h / 20 °C
2: 3.40 g / NaOMe; MeOH / 2 h / Heating
3: Et3N / CH2Cl2 / 1 h / 20 °C
4: 16.0 g / NaI / butan-2-one / 2 h / Heating
View Scheme
Multi-step reaction with 4 steps
1.1: triethylsilane; trifluoroacetic acid / 20 °C
2.1: sodium methylate / methanol / 3 h / 20 °C
3.1: triethylamine / dichloromethane / 0.5 h
3.2: 3 h / 0 - 20 °C
4.1: sodium iodide / tetrahydrofuran / 20 °C
View Scheme
Multi-step reaction with 4 steps
1: sodium hydroxide / water; methanol / 1.5 h / 0.1 - 0.3 °C
2: palladium 10% on activated carbon; hydrogen / 0 h / 0.4 °C / Autoclave
3: sodium hydroxide / water; methanol / 0.2 - 0.3 °C
4: sodium iodide / butanone / 0.67 h / 0.8 - 0.85 °C
View Scheme
268557-54-6

1-(2-bromoethyl)-4-octylbenzene

162358-07-8

1-(2-iodoethyl)-4-octylbenzene

Conditions
ConditionsYield
In butanone

1-(2-Iodoethyl)-4-octylbenzene Specification

The Benzene, 1-(2-iodoethyl)-4-octyl-, with the CAS registry number 162358-07-8, belongs to the product category of Aromatics. This chemical's molecular formula is C16H25I and molecular weight is 344.10. What's more, its systematic name is called 1-(2-Iodoethyl)-4-octylbenzene.

Physical properties about Benzene, 1-(2-iodoethyl)-4-octyl- are: (1)ACD/LogP: 7.785; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.79; (4)ACD/LogD (pH 7.4): 7.79; (5)ACD/BCF (pH 5.5): 486353.60; (6)ACD/BCF (pH 7.4): 486353.60; (7)ACD/KOC (pH 5.5): 409536.20; (8)ACD/KOC (pH 7.4): 409536.20; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.544; (14)Molar Refractivity: 86.118 cm3; (15)Molar Volume: 272.935 cm3; (16)Surface Tension: 37.00 dyne/cm; (17)Density: 1.261 g/cm3; (18)Flash Point: 152.798 °C; (19)Enthalpy of Vaporization: 59.036 kJ/mol; (20)Boiling Point: 367.927 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: ICCc1ccc(cc1)CCCCCCCC
(2) InChI: InChI=1S/C16H25I/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)13-14-17/h9-12H,2-8,13-14H2,1H3
(3) InChIKey: YURZVKRFVMTWMC-UHFFFAOYSA-N

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