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| CAS No.: | 271-95-4 |
|---|---|
| Name: | 1,2-BENZISOXAZOLE |
| Article Data: | 49 |
| Molecular Structure: | |
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| Formula: | C7H5NO |
| Molecular Weight: | 119.123 |
| Synonyms: | 1-Oxa-2-aza-1H-indene;1-Oxa-2-azaindene;Benzo[d]isoxazole;1,2-Benzisoxazole; |
| EINECS: | 205-983-1 |
| Density: | 1.196 g/cm3 |
| Melting Point: | 139 °C |
| Boiling Point: | 208.4 °C at 760 mmHg |
| Flash Point: | 86.1 °C |
| Solubility: | 4.1 mg/mL in water at 25 ºC |
| Risk Codes: | 36/37/38 |
| Safety: | 24/25 |
| PSA: | 26.03000 |
| LogP: | 1.82780 |
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Specification
The Indoxazene, with the CAS registry number 271-95-4, is also known as Benzo[d]isoxazole. It belongs to the product categories of Building Blocks; Heterocyclic Building Blocks; Isoxazoles. Its EINECS number is 205-983-1. This chemical's molecular formula is C7H5NO and molecular weight is 119.12. What's more, its IUPAC name is 1,2-benzoxazole. It is irritating to eyes, respiratory system and skin. When using it, you should avoid contacting with skin and eyes.
Physical properties of Indoxazene are: (1)ACD/LogP: 1.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.63; (4)ACD/BCF (pH 5.5): 10.2; (5)ACD/KOC (pH 5.5): 183.54; (6)#H bond acceptors: 2; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 0; (9)Polar Surface Area: 26.03 Å2; (10)Index of Refraction: 1.609; (11)Molar Refractivity: 34.48 cm3; (12)Molar Volume: 99.5 cm3; (13)Surface Tension: 45.9 dyne/cm; (14)Density: 1.196 g/cm3; (15)Flash Point: 86.1 °C; (16)Enthalpy of Vaporization: 42.65 kJ/mol; (17)Boiling Point: 208.4 °C at 760 mmHg; (18)Vapour Pressure: 0.309 mmHg at 25°C.
Preparation: this chemical can be prepared by 2-hydroxy-benzaldehyde oxime at the temperature of 4 °C. This reaction will need reagent PPh3, diethyl azodicarboxylate and solvent tetrahydrofuran. The yield is about 85%.
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Uses of Indoxazene: it can be used to produce 5-nitro-benzo[d]isoxazole at the temperature of 0 °C. It will need reagent H2SO4, HNO3 fuming with the reaction time of 1 hour. The yield is about 69%.
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You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C2C(=C1)C=NO2
(2)InChI: InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-8-9-7/h1-5H
(3)InChIKey: KTZQTRPPVKQPFO-UHFFFAOYSA-N