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Cas Database

Name	(2-Butyl-5-chloro-1H-imidazol-4-yl)methanol	EINECS	N/A
CAS No.	79047-41-9	Density	1.236 g/cm³
PSA	48.91000	LogP	1.89800
Solubility	N/A	Melting Point	147-151 °C(lit.)
Formula	C₈H₁₃ClN₂O	Boiling Point	407.7 °C at 760 mmHg
Molecular Weight	188.657	Flash Point	200.4 °C
Transport Information	N/A	Appearance	white crystalline solid
Safety	26-36/37/39	Risk Codes	36/37/38
Molecular Structure		Hazard Symbols	Xi
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;	Article Data	12

(2-Butyl-5-chloro-1H-imidazol-4-yl)methanol 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

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;

: 679412-76-1
5-benzyloxymethyl-2-butyl-4-chloro-1H-imidazole

: 79047-41-9
2-n-butyl-4-chloro-5-hydroxymethylimidazole

Conditions

Conditions	Yield
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

Conditions	Yield
With N-chloro-succinimide In tetrahydrofuran	A 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

Conditions	Yield
With N-chloro-succinimide In ethanol	51%

: 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

Conditions	Yield
In 1,4-dioxane; ethanol	50%

: 68283-19-2
2-butyl-5-hydroxymethyl-1H-imidazole

: 79047-41-9
2-n-butyl-4-chloro-5-hydroxymethylimidazole

Conditions

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

: 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

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;

: 679412-75-0
N-(2-benzyloxy-1-cyanoethyl)pentanamide

: 79047-41-9
2-n-butyl-4-chloro-5-hydroxymethylimidazole

Conditions

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

: 57246-71-6
methyl pentanimidate

: 79047-41-9
2-n-butyl-4-chloro-5-hydroxymethylimidazole

Conditions

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

: 148990-06-1
ethyl 2-butyl-1H-imidazole-4(5)carboxylate

: 79047-41-9
2-n-butyl-4-chloro-5-hydroxymethylimidazole

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 88 percent / DIBAL / toluene 2: NCS View Scheme

(2-Butyl-5-chloro-1H-imidazol-4-yl)methanol 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

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