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79047-41-9

Basic Information
CAS No.: 79047-41-9
Name: (2-Butyl-5-chloro-1H-imidazol-4-yl)methanol
Article Data: 12
Molecular Structure:
Molecular Structure of 79047-41-9 ((2-Butyl-5-chloro-1H-imidazol-4-yl)methanol)
Formula: C8H13ClN2O
Molecular Weight: 188.657
Synonyms: 2-Butyl-4-chloro-5-(hydroxymethyl)imidazole;2-Butyl-5-chloro-1H-imidazole-4-methanol;2-n-Butyl-4-chloro-5-(hydroxymethyl)imidazole;5-Chloro-2-butyl-imidazole-4-methanol;
Density: 1.236 g/cm3
Melting Point: 147-151 °C(lit.)
Boiling Point: 407.7 °C at 760 mmHg
Flash Point: 200.4 °C
Appearance: white crystalline solid
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36/37/39
PSA: 48.91000
LogP: 1.89800
Synthetic route
83857-96-9

2-n-butyl-4-chloro-1H-imidazol-5-carboxaldehyde

79047-41-9

2-n-butyl-4-chloro-5-hydroxymethylimidazole

Conditions
ConditionsYield
With sodium tetrahydroborate In methanol at 20℃; for 2h;90%
With hydrogen; magnesium In methanol at 20℃; under 258.574 - 413.718 Torr; for 0.583333h;
679412-76-1

5-benzyloxymethyl-2-butyl-4-chloro-1H-imidazole

79047-41-9

2-n-butyl-4-chloro-5-hydroxymethylimidazole

Conditions
ConditionsYield
With methanesulfonic acid In chloroform at 20℃; for 1h;90%
68283-19-2

2-butyl-5-hydroxymethyl-1H-imidazole

A

79047-41-9

2-n-butyl-4-chloro-5-hydroxymethylimidazole

B

2-butyl-4,5-dichloroimidazole

Conditions
ConditionsYield
With N-chloro-succinimide In tetrahydrofuranA 65%
B 10%
123-91-1

1,4-dioxane

136317-69-6

2-n-butyl-4,5-di-(hydroxymethyl)-1H-imidazole

79047-41-9

2-n-butyl-4-chloro-5-hydroxymethylimidazole

Conditions
ConditionsYield
With N-chloro-succinimide In ethanol51%

sodium dichloroisocyanurate dihydrate

136317-69-6

2-n-butyl-4,5-di-(hydroxymethyl)-1H-imidazole

79047-41-9

2-n-butyl-4-chloro-5-hydroxymethylimidazole

Conditions
ConditionsYield
In 1,4-dioxane; ethanol50%
68283-19-2

2-butyl-5-hydroxymethyl-1H-imidazole

79047-41-9

2-n-butyl-4-chloro-5-hydroxymethylimidazole

Conditions
ConditionsYield
With N-chloro-succinimide
Multi-step reaction with 2 steps
1: Et3N / tetrahydrofuran; acetonitrile / 2 h / 0 °C
2: 1.) NCS, 2.) Zn, AcOH / 1.) THF, acetonitrile, from -5 deg C to 0 deg C, 0.75 h, 2.) frp, -5 deg C to 0 deg C, 1.5 h
View Scheme
With N-chloro-succinimide In water; ethyl acetate
153258-24-3

2-Butyl-5-trimethylsilanyloxymethyl-1H-imidazole

A

79047-41-9

2-n-butyl-4-chloro-5-hydroxymethylimidazole

B

2-Butyl-4,5-dichloro-4-trimethylsilanyloxymethyl-4H-imidazole

Conditions
ConditionsYield
With N-chloro-succinimide; acetic acid; zinc 1.) THF, acetonitrile, from -5 deg C to 0 deg C, 0.75 h, 2.) frp, -5 deg C to 0 deg C, 1.5 h; Yield given. Multistep reaction. Title compound not separated from byproducts;
679412-75-0

N-(2-benzyloxy-1-cyanoethyl)pentanamide

79047-41-9

2-n-butyl-4-chloro-5-hydroxymethylimidazole

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 81 percent / CCl4; PPh3 / acetonitrile / 4 h / 45 °C
2: 90 percent / methanesulfonic acid / CHCl3 / 1 h / 20 °C
View Scheme
57246-71-6

methyl pentanimidate

79047-41-9

2-n-butyl-4-chloro-5-hydroxymethylimidazole

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: NaOH / H2O; methanol; toluene
1.2: 55 percent / POCl3 / toluene / 2 h / 100 °C
2.1: 90 percent / NaBH4 / methanol / 2 h / 20 °C
View Scheme
148990-06-1

ethyl 2-butyl-1H-imidazole-4(5)carboxylate

79047-41-9

2-n-butyl-4-chloro-5-hydroxymethylimidazole

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 88 percent / DIBAL / toluene
2: NCS
View Scheme
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  • (2-BUTYL-5-CHLORO-1H-IMIDAZOL-4-YL)METHANOL CAS No.79047-41-9

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  • (2-Butyl-5-chloro-1H-imidazol-4-yl)methanol cas  79047-41-9

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Specification

The (2-Butyl-5-chloro-1H-imidazol-4-yl)methanol, with the CAS registry number 79047-41-9, has the systematic name of (2-butyl-4-chloro-1H-imidazol-5-yl)methanol. For being a kind of white crystalline solid, its product categories are including Heterocyclic Compounds; Heterocycles; Halogenated Heterocycles; Heterocyclic Building Blocks; Imidazoles; ImidazolesBuilding Blocks. 

The physical properties of this chemical are as follows: (1)ACD/LogP: 1.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.37; (4)ACD/LogD (pH 7.4): 1.41; (5)ACD/BCF (pH 5.5): 6.29; (6)ACD/BCF (pH 7.4): 6.97; (7)ACD/KOC (pH 5.5): 125.92 ; (8)ACD/KOC (pH 7.4): 139.7; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 27.05 ; (13)Index of Refraction: 1.554; (14)Molar Refractivity: 48.93 cm3; (15)Molar Volume: 152.5 cm3; (16)Polarizability: 19.4×10-24 cm3; (17)Surface Tension: 50.4 dyne/cm; (18)Density: 1.236 g/cm3; (19)Flash Point: 200.4 °C; (20)Enthalpy of Vaporization: 69.55 kJ/mol; (21)Boiling Point: 407.7 °C at 760 mmHg; (22)Vapour Pressure: 2.23E-07 mmHg at 25°C.

When you are dealing with this chemical, you should be much more cautious. For being among the  irritant chemicals, it is irritating to eyes, respiratory system and skin and may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

In addition, you could convert the following datas into the molecular structure:
(1)SMILES:Clc1nc(nc1CO)CCCC
(2)InChI:InChI=1/C8H13ClN2O/c1-2-3-4-7-10-6(5-12)8(9)11-7/h12H,2-5H2,1H3,(H,10,11)
(3)InChIKey:DXSZKDOOHOBZMT-UHFFFAOYAN