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5-Bromo-1H-benzimidazole

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Name

5-Bromo-1H-benzimidazole

EINECS N/A
CAS No. 4887-88-1 Density 1.771 g/cm3
PSA 28.68000 LogP 2.32540
Solubility N/A Melting Point 130 °C
Formula C7H5BrN2 Boiling Point 417.353 °C at 760 mmHg
Molecular Weight 197.034 Flash Point 206.208 °C
Transport Information N/A Appearance N/A
Safety 22-26-36/37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 4887-88-1 (5-Bromo-1H-benzimidazole) Hazard Symbols HarmfulXn
Synonyms

1H-Benzimidazole,5-bromo- (9CI);Benzimidazole, 5(or 6)-bromo- (7CI);Benzimidazole, 5-bromo-(8CI);5-Bromobenzimidazole;

Article Data 48

5-Bromo-1H-benzimidazole Synthetic route

64-18-6

formic acid

1575-37-7

4-Bromo-benzene-1,2-diamine

4887-88-1

5-bromo-1H-benzo[d]imidazole

Conditions
ConditionsYield
at 100℃;100%
With hydrogenchloride In water for 3h; Reflux;97.5%
for 2h; Reflux;85%
With hydrogenchloride
Stage #1: formic acid; 4-Bromo-benzene-1,2-diamine for 2h; Reflux;
Stage #2: With sodium hydroxide In water at 20℃;
1575-37-7

4-Bromo-benzene-1,2-diamine

149-73-5

trimethyl orthoformate

4887-88-1

5-bromo-1H-benzo[d]imidazole

Conditions
ConditionsYield
Stage #1: 4-Bromo-benzene-1,2-diamine; trimethyl orthoformate With hydrogenchloride In water; N,N-dimethyl-formamide at 20℃; for 1h;
Stage #2: With sodium hydrogencarbonate In water; N,N-dimethyl-formamide pH=7;
100%
With hydrogenchloride In water; N,N-dimethyl-formamide at 20℃; for 1h;100%
With hydrogenchloride In water; N,N-dimethyl-formamide at 20℃; for 1h;100%
With formic acid at 80℃; for 16h;
64-18-6

formic acid

610-38-8

4-bromo-1,2-dinitrobenzene

4887-88-1

5-bromo-1H-benzo[d]imidazole

Conditions
ConditionsYield
With gold nano particles supported on rutile TiO2 In toluene at 70℃; under 750.075 Torr; for 6h; Inert atmosphere; chemoselective reaction;96%
122-51-0

orthoformic acid triethyl ester

1575-37-7

4-Bromo-benzene-1,2-diamine

4887-88-1

5-bromo-1H-benzo[d]imidazole

Conditions
ConditionsYield
With zirconium(IV) chloride In methanol at 20℃; for 3h;95%
at 125℃;79%
formic acid at 80℃; for 18h;
124-38-9

carbon dioxide

1575-37-7

4-Bromo-benzene-1,2-diamine

4887-88-1

5-bromo-1H-benzo[d]imidazole

Conditions
ConditionsYield
With 4-dimethylamino-benzaldehyde In 1-methyl-pyrrolidin-2-one at 120℃; under 7500.75 Torr; for 24h; Flow reactor;91%
With bis[1,2-bis(diphenylphosphine)ethane]ruthenium dichloride; hydrogen at 120℃; under 112511 Torr; for 40h; Green chemistry;90%
68468-39-3

5-bromo-2-mercaptobenzimidazole

4887-88-1

5-bromo-1H-benzo[d]imidazole

Conditions
ConditionsYield
With rose bengal; water; oxygen; sodium chloride In N,N-dimethyl-formamide at 25℃; for 48h; Irradiation; Green chemistry;90%
1758-73-2

Aminoiminomethanesulfinic acid

1575-37-7

4-Bromo-benzene-1,2-diamine

4887-88-1

5-bromo-1H-benzo[d]imidazole

Conditions
ConditionsYield
In water at 60℃; for 1h;89%
68-12-2, 33513-42-7

N,N-dimethyl-formamide

1575-37-7

4-Bromo-benzene-1,2-diamine

4887-88-1

5-bromo-1H-benzo[d]imidazole

Conditions
ConditionsYield
With Imidazole hydrochloride at 120℃; for 6h;88%
With Triethoxysilane; carbon dioxide; tris(pentafluorophenyl)borate at 120℃; for 24h;94 %Spectr.
124-38-9

carbon dioxide

1575-37-7

4-Bromo-benzene-1,2-diamine

A

53484-15-4

5-bromo-1-methyl-1H-benzo[d]imidazole

B

4887-88-1

5-bromo-1H-benzo[d]imidazole

Conditions
ConditionsYield
With phenylsilane at 50℃; under 22502.3 Torr; for 3h; Pressure; Autoclave;A 7%
B 88%
144-62-7

oxalic acid

1575-37-7

4-Bromo-benzene-1,2-diamine

4887-88-1

5-bromo-1H-benzo[d]imidazole

Conditions
ConditionsYield
In 1,4-dioxane at 120℃; for 6h; Green chemistry;85%

5-Bromo-1H-benzimidazole Specification

The 5-Bromo-1H-benzimidazole, with CAS registry number 4887-88-1, belongs to the following product categories: (1)Benzimidazole; (2)Pharmacetical; (3)Imidazol & Benzimidazole. It has the systematic name of 6-bromo-1H-benzimidazole. And the chemical formula of this chemical is C7H5BrN2.

Physical properties of 5-Bromo-1H-benzimidazole: (1)ACD/LogP: 2.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.038; (4)ACD/LogD (pH 7.4): 2.103; (5)ACD/BCF (pH 5.5): 20.11; (6)ACD/BCF (pH 7.4): 23.334; (7)ACD/KOC (pH 5.5): 285.758; (8)ACD/KOC (pH 7.4): 331.565; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 28.68 Å2; (13)Index of Refraction: 1.728; (14)Molar Refractivity: 44.31 cm3; (15)Molar Volume: 111.28 cm3; (16)Polarizability: 17.566×10-24cm3; (17)Surface Tension: 64.495 dyne/cm; (18)Enthalpy of Vaporization: 64.471 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The Trimesic acid irritates to eyes, respiratory system and skin. And this chemical is harmful by inhalation, in contact with skin and if swallowed. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc2c(cc1Br)nc[nH]2
(2)InChI: InChI=1/C7H5BrN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)
(3)InChIKey: GEDVWGDBMPJNEV-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C7H5BrN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)
(5)Std. InChIKey: GEDVWGDBMPJNEV-UHFFFAOYSA-N

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