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CAS No.: | 79047-41-9 |
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Name: | (2-Butyl-5-chloro-1H-imidazol-4-yl)methanol |
Article Data: | 12 |
Molecular Structure: | |
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: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36/37/39 |
PSA: | 48.91000 |
LogP: | 1.89800 |
2-n-butyl-4-chloro-1H-imidazol-5-carboxaldehyde
2-n-butyl-4-chloro-5-hydroxymethylimidazole
Conditions | Yield |
---|---|
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; |
5-benzyloxymethyl-2-butyl-4-chloro-1H-imidazole
2-n-butyl-4-chloro-5-hydroxymethylimidazole
Conditions | Yield |
---|---|
With methanesulfonic acid In chloroform at 20℃; for 1h; | 90% |
2-butyl-5-hydroxymethyl-1H-imidazole
A
2-n-butyl-4-chloro-5-hydroxymethylimidazole
Conditions | Yield |
---|---|
With N-chloro-succinimide In tetrahydrofuran | A 65% B 10% |
1,4-dioxane
2-n-butyl-4,5-di-(hydroxymethyl)-1H-imidazole
2-n-butyl-4-chloro-5-hydroxymethylimidazole
Conditions | Yield |
---|---|
With N-chloro-succinimide In ethanol | 51% |
2-n-butyl-4,5-di-(hydroxymethyl)-1H-imidazole
2-n-butyl-4-chloro-5-hydroxymethylimidazole
Conditions | Yield |
---|---|
In 1,4-dioxane; ethanol | 50% |
2-butyl-5-hydroxymethyl-1H-imidazole
2-n-butyl-4-chloro-5-hydroxymethylimidazole
Conditions | Yield |
---|---|
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 |
2-Butyl-5-trimethylsilanyloxymethyl-1H-imidazole
A
2-n-butyl-4-chloro-5-hydroxymethylimidazole
Conditions | Yield |
---|---|
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; |
N-(2-benzyloxy-1-cyanoethyl)pentanamide
2-n-butyl-4-chloro-5-hydroxymethylimidazole
Conditions | Yield |
---|---|
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 |
methyl pentanimidate
2-n-butyl-4-chloro-5-hydroxymethylimidazole
Conditions | Yield |
---|---|
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 |
ethyl 2-butyl-1H-imidazole-4(5)carboxylate
2-n-butyl-4-chloro-5-hydroxymethylimidazole
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: 88 percent / DIBAL / toluene 2: NCS View Scheme |
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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