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| CAS No.: | 94-97-3 |
|---|---|
| Name: | 5-Chlorobenzotriazole |
| Article Data: | 15 |
| Molecular Structure: | |
|
|
|
| Formula: | C6H4ClN3 |
| Molecular Weight: | 153.571 |
| Synonyms: | 1H-Benzotriazole,5-chloro- (8CI,9CI);Benzotriazole, 5-chloro- (6CI,7CI);5-Chloro-1H-benzotriazole;6-Chlorobenzotriazole;NSC16507;NSC 58361; |
| EINECS: | 202-378-4 |
| Density: | 1.531 g/cm3 |
| Melting Point: | 155-159 °C |
| Boiling Point: | 315.5 °C at 760 mmHg |
| Flash Point: | 173.9 °C |
| Solubility: | soluble in hot water |
| Appearance: | off-white powder |
| Hazard Symbols: |
 Xi, Xn
|
| Risk Codes: | 22-37 |
| Safety: | 24/25 |
| PSA: | 41.57000 |
| LogP: | 1.61130 |
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Specification
The 1H-Benzotriazole,6-chloro-, with the CAS registry number 94-97-3, is also known as 6-Chlorobenzotriazole. It belongs to the product categories of Heterocycles; Benzotriazoles Heterocyclic Building Blocks; Benzotriazoles; Building Blocks; Halogenated Heterocycles; Heterocyclic Building Blocks. Its EINECS number is 202-378-4. This chemical's molecular formula is C6H4ClN3 and molecular weight is 153.57. What's more, its systematic name is 5-Chloro-1H-benzotriazole. It can be used in organic synthesis and used as a plating additive.
Physical properties of 1H-Benzotriazole,6-chloro- are: (1)ACD/LogP: 1.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.73; (4)ACD/LogD (pH 7.4): 1.52; (5)ACD/BCF (pH 5.5): 12.23; (6)ACD/BCF (pH 7.4): 7.51; (7)ACD/KOC (pH 5.5): 208.47; (8)ACD/KOC (pH 7.4): 128.01; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 30.71 Å2; (13)Index of Refraction: 1.72; (14)Molar Refractivity: 39.6 cm3; (15)Molar Volume: 100.2 cm3; (16)Polarizability: 15.7×10-24cm3; (17)Surface Tension: 74.7 dyne/cm; (18)Density: 1.531 g/cm3; (19)Flash Point: 173.9 °C; (20)Enthalpy of Vaporization: 55.67 kJ/mol; (21)Boiling Point: 315.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000436 mmHg at 25°C.
Preparation of 1H-Benzotriazole,6-chloro-: this chemical can be prepared by 1-(benzoxazolone-5'-sulphonyl)-5-chlorobenzotriazole by heating. This reaction will need reagent 30% aq. NaOH with the reaction time of 3 hours. The yield is about 70%.
Uses of 1H-Benzotriazole,6-chloro-: it can be used to produce 5-Chlor-1-(4-fuorbenzoyl)benzotriazol. It will need solvent dimethylformamide. The yield is about 61%.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed. It is irritating to respiratory system. When using it, you must avoid contact with eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc2nnnc2c1
(2)Std. InChI: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10)
(3)Std. InChIKey:PZBQVZFITSVHAW-UHFFFAOYSA-N