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| CAS No.: | 1532-72-5 |
|---|---|
| Name: | ISOQUINOLINE N-OXIDE |
| Article Data: | 95 |
| Molecular Structure: | |
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| Formula: | C9H7NO |
| Molecular Weight: | 145.161 |
| Synonyms: | isoquinolin-N-oxide;Isoquinoline oxide;NSC 153684; |
| EINECS: | 216-242-7 |
| Density: | 1.131 g/cm3 |
| Melting Point: | 103-105 °C(lit.) |
| Boiling Point: | 388.788 °C at 760 mmHg |
| Flash Point: | 188.933 °C |
| Appearance: | cream to brown powder or chunks |
| Risk Codes: | 36/38 |
| Safety: | 24/25 |
| PSA: | 25.46000 |
| LogP: | 2.26830 |
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Specification
The Isoquinoline, 2-oxide, with the CAS registry number 1532-72-5, is also known as Isoquinoline oxide. It belongs to the product categories of Building Blocks; Heterocyclic Building Blocks; Isoquinolines. Its EINECS registry number is 216-242-7. This chemical's molecular formula is C9H7NO and molecular weight is 145.16. What's more, its IUPAC name is 2-Oxidoisoquinolin-2-ium. It is yellow or brown crystals and it should be kept in a dry and cool place.
Physical properties about Isoquinoline, 2-oxide are: (1)ACD/LogP: 0.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.03; (4)ACD/LogD (pH 7.4): 0.03; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 24.71; (8)ACD/KOC (pH 7.4): 24.71; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 24.11 Å2; (13)Index of Refraction: 1.597; (14)Molar Refractivity: 43.72 cm3; (15)Molar Volume: 128.3 cm3; (16)Surface Tension: 44.7 dyne/cm; (17)Density: 1.13 g/cm3; (18)Flash Point: 188.9 °C; (19)Enthalpy of Vaporization: 61.31 kJ/mol; (20)Boiling Point: 388.8 °C at 760 mmHg; (21)Vapour Pressure: 6.69E-06 mmHg at 25 °C; (22)Melting point: 103-105 °C.
Preparation of Isoquinoline, 2-oxide: this chemical is prepared by reaction of Isoquinoline with Perfluoro-cis-2-n-butyl-3-n-propyloxaziridine.
The reaction occurs with solvent CHCl3 and CCl3F at temperature of -60°C for 0.5 hour. The yield is 65%.
Uses of Isoquinoline, 2-oxide: it is used to produce other chemicals. For example, it is used to produce 1-Chloro-isoquinoline.
The reaction occurs with reagent Phosphoryl chloride and solvent CHCl3 heating for 2 hours. The yield is 84%.
When you are dealing with this chemical, you should be very careful. This chemical is irritanting to skin and eyes. Therefore, you should avoid contacting with skin and eyes.
You can still convert the following datas into molecular structure:
(1) SMILES: [O-][n+]2cc1ccccc1cc2
(2) InChI: InChI=1/C9H7NO/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H
(3) InChIKey: RZIAABRFQASVSW-UHFFFAOYAF