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4887-82-5

4887-82-5 Structure

4887-82-5 Structure
IdentificationMore
[Name]

6-CHLORO-1H-BENZIMIDAZOLE
[CAS]

4887-82-5
[Synonyms]

5-CHLORO-1H-BENZIMIDAZOLE
5-CHLOROBENZIMIDAZOLE
6-CHLORO-1H-BENZIMIDAZOLE
6-CHLORO-1H-BENZO[D]IMIDAZOLE
BUTTPARK 121\15-72
Chlorobenzimidazole
1H-Benzimidazole,5-chloro-(9CI)
5-CHLOROBENZIMIDAZOLE (6-) 95+%
5-Chloro-1H-benzoimidazole
[EINECS(EC#)]

225-503-4
[Molecular Formula]

C7H5ClN2
[MDL Number]

MFCD07432850
[Molecular Weight]

152.58
[MOL File]

4887-82-5.mol
Chemical PropertiesBack Directory
[Melting point ]

118-122 °C (lit.)
[Boiling point ]

393.8±15.0 °C(Predicted)
[density ]

1.425±0.06 g/cm3(Predicted)
[storage temp. ]

Sealed in dry,Room Temperature
[Water Solubility ]

Practically insoluble in water
[form ]

powder to crystal
[pka]

11.23±0.30(Predicted)
[color ]

White to Light yellow to Light orange
[InChI]

1S/C7H5ClN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)
[InChIKey]

NKLOLMQJDLMZRE-UHFFFAOYSA-N
[SMILES]

Clc1ccc2[nH]cnc2c1
[CAS DataBase Reference]

4887-82-5(CAS DataBase Reference)
Safety DataBack Directory
[Hazard Codes ]

Xn,Xi
[Risk Statements ]

R22:Harmful if swallowed.
R41:Risk of serious damage to eyes.
[Safety Statements ]

S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S37/39:Wear suitable gloves and eye/face protection .
[WGK Germany ]

3
[Hazard Note ]

Irritant
[HS Code ]

2933998090
[Storage Class]

11 - Combustible Solids
[Hazard Classifications]

Acute Tox. 4 Oral
Eye Dam. 1
Spectrum DetailBack Directory
[Spectrum Detail]

6-CHLORO-1H-BENZIMIDAZOLE(4887-82-5)MS
6-CHLORO-1H-BENZIMIDAZOLE(4887-82-5)1HNMR
6-CHLORO-1H-BENZIMIDAZOLE(4887-82-5)IR1
Well-known Reagent Company Product InformationBack Directory
[Sigma Aldrich]

4887-82-5(sigmaaldrich)
[TCI AMERICA]

5-Chlorobenzimidazole,>95.0%(LC)(4887-82-5)
Hazard InformationBack Directory
[Synthesis]

Thiourea dioxide

1758-73-2

4-Chloro-2-nitroaniline

89-63-4

6-CHLORO-1H-BENZIMIDAZOLE

4887-82-5

GENERAL METHOD: Thiourea dioxide (20 mmol) was added in batches to a mixture of water (15 mL) and ethanol (5 mL) containing 4-chloro-2-nitroaniline (5 mmol) and sodium hydroxide (20 mmol) at 70 °C. The reaction mixture was continuously stirred at the same temperature and the progress of the reaction was monitored by thin layer chromatography (TLC) until the reaction was completed. Upon completion of the reaction, the mixture was cooled to room temperature, followed by slow addition of 10% sodium hydroxide solution to adjust the pH to 9-10. The precipitated solid was collected by filtration and washed thoroughly with deionized water to afford the crude product of 5-chlorobenzimidazole. The crude product was further purified by aqueous recrystallization to obtain the target compounds in white crystalline form. The physical properties and spectral data of compounds 2a-h are described below.

[References]

[1] Journal of Chemical Research, 2014, vol. 38, # 2, p. 118 - 120
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