CAS No.4887-82-5,6-CHLORO-1H-BENZIMIDAZOLE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	4887-82-5
Name:	6-CHLORO-1H-BENZIMIDAZOLE
Article Data:	67

Formula:	C₇H₅ClN₂
Molecular Weight:	152.583
Synonyms:	Benzimidazole, 5(or 6)-chloro- (6CI,7CI);Benzimidazole,5-chloro- (8CI);5-Chloro-1H-benzimidazole;5-Chlorobenzimidazole;NSC 3059;
EINECS:	225-503-4
Density:	1.425 g/cm³
Melting Point:	118-122 °C(lit.)
Boiling Point:	393.8 °C at 760 mmHg
Flash Point:	224.2 °C
Solubility:	Practically insoluble in water
Hazard Symbols:	Xn,Xi
Risk Codes:	22-41
Safety:	26-37/39
PSA:	28.68000
LogP:	2.21630

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Specification

The 5-Chloro-3H-benzoimidazole, with CAS registry number 4887-82-5, belongs to the following product categories: (1)Benzimidazole; (2)Pharmacetical; (3)Imidazol & Benzimidazole; (4)Benzimidazoles; (5)Benzimidazoles Heterocyclic Building Blocks; (6)Building Blocks; (7)Halogenated Heterocycles; (8)Heterocyclic Building Blocks. It has the systematic name of 6-chloro-1H-benzimidazole. This chemical should be stored in cool, dry place.

Physical properties of 5-Chloro-3H-benzoimidazole: (1)ACD/LogP: 1.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.44; (4)ACD/LogD (pH 7.4): 1.97; (5)ACD/BCF (pH 5.5): 5.39; (6)ACD/BCF (pH 7.4): 18.25; (7)ACD/KOC (pH 5.5): 81.51; (8)ACD/KOC (pH 7.4): 275.76; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 17.82 Å²; (13)Index of Refraction: 1.703; (14)Molar Refractivity: 41.51 cm³; (15)Molar Volume: 107 cm³; (16)Polarizability: 16.45×10^-24cm³; (17)Surface Tension: 62.2 dyne/cm; (18)Enthalpy of Vaporization: 61.86 kJ/mol; (19)Vapour Pressure: 4.7E-06 mmHg at 25°C.

Preparation: this chemical can be prepared by triethoxymethane and 4-chloro-benzene-1,2-diamine. This reaction will need reagent H-Y-zeolite and solvent ethanol. The reaction time is 10 hour(s). The yield is about 71%.

Uses of 5-chloro-3H-benzoimidazole: it can be used to produce 5-chloro-1,3-dihydro-benzoimidazol-2-one. This reaction will need reagent 30% H₂O₂ and solvent acetic anhydride. The yield is about 36%.

When you are using this chemical, please be cautious about it as the following:
The 5-Chloro-3H-benzoimidazole is harmful if swallowed. And this chemical has risk of serious damage to the eyes. 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: Clc1ccc2ncnc2c1
(2)InChI: InChI=1/C7H5ClN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)
(3)InChIKey: NKLOLMQJDLMZRE-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C7H5ClN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)
(5)Std. InChIKey: NKLOLMQJDLMZRE-UHFFFAOYSA-N