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| CAS No.: | 4887-88-1 |
|---|---|
| Name: | 5-Bromo-1H-benzimidazole |
| Article Data: | 48 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H5BrN2 |
| Molecular Weight: | 197.034 |
| Synonyms: | 1H-Benzimidazole,5-bromo- (9CI);Benzimidazole, 5(or 6)-bromo- (7CI);Benzimidazole, 5-bromo-(8CI);5-Bromobenzimidazole; |
| Density: | 1.771 g/cm3 |
| Melting Point: | 130 °C |
| Boiling Point: | 417.353 °C at 760 mmHg |
| Flash Point: | 206.208 °C |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 22-26-36/37/39 |
| PSA: | 28.68000 |
| LogP: | 2.32540 |
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| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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; |
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| With zirconium(IV) chloride In methanol at 20℃; for 3h; | 95% |
| at 125℃; | 79% |
| formic acid at 80℃; for 18h; |
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| With phenylsilane at 50℃; under 22502.3 Torr; for 3h; Pressure; Autoclave; | A 7% B 88% |
| Conditions | Yield |
|---|---|
| In 1,4-dioxane at 120℃; for 6h; Green chemistry; | 85% |
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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