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| CAS No.: | 273-09-6 |
|---|---|
| Name: | Benzofurazan |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C6H4N2O |
| Molecular Weight: | 120.111 |
| Synonyms: | Benzofurazan(6CI,7CI,8CI);2-Oxa-1,3-diaza-2H-isoindene;Benzo-2,1,3-oxadiazole;2,1,3-Benzoxadiazole; |
| EINECS: | 608-080-4 |
| Density: | 1.294 g/cm3 |
| Melting Point: | 47-51 °C(lit.) |
| Boiling Point: | 186 °C at 760 mmHg |
| Flash Point: | 70.8 °C |
| Solubility: | 3.61 mg/mL in water at 25 ºC |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22 |
| Safety: | 22-24/25 |
| PSA: | 38.92000 |
| LogP: | 1.22280 |
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Specification
The Benzofurazan, with the CAS registry number 273-09-6, is also known as Benzo-2,1,3-oxadiazole. It belongs to the product categories of Miscellaneous; Fused Ring Systems; Benzofurans; Building Blocks; Heterocyclic Building Blocks. This chemical's molecular formula is C6H4N2O and molecular weight is 120.11. What's more, its systematic name is 2,1,3-benzoxadiazole. Its classification code is Drug/Therapeutic Agent.
Physical properties of Benzofurazan are: (1)ACD/LogP: 1.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.69; (4)ACD/BCF (pH 5.5): 11.33; (5)ACD/KOC (pH 5.5): 197.86; (6)#H bond acceptors: 3; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 0; (9)Polar Surface Area: 38.92 Å2; (10)Index of Refraction: 1.619; (11)Molar Refractivity: 32.57 cm3; (12)Molar Volume: 92.7 cm3; (13)Surface Tension: 55.5 dyne/cm; (14)Density: 1.294 g/cm3; (15)Flash Point: 70.8 °C; (16)Enthalpy of Vaporization: 40.49 kJ/mol; (17)Boiling Point: 186 °C at 760 mmHg; (18)Vapour Pressure: 0.929 mmHg at 25°C.
Preparation: this chemical can be prepared by benzo[1,2,5]oxadiazole 1-oxide, 2-triphenylphosphoranylidene-proπonic acid methyl ester by heating. This reaction will need solvent benzene with the reaction time of 6 hours. The yield is about 45%.
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Uses of Benzofurazan: it can be used to produce 4-nitro-benzo[1,2,5]oxadiazole at the ambient temperature. It will need reagent conc. H2SO4, fuming HNO3 with the reaction time of 30 min. The yield is about 76%.
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When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed. You should not breathe dust. When using it, you need avoid contacting with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: n1onc2ccccc12
(2)InChI: InChI=1S/C6H4N2O/c1-2-4-6-5(3-1)7-9-8-6/h1-4H
(3)InChIKey: AWBOSXFRPFZLOP-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 600mg/kg (600mg/kg) | Pharmaceutical Chemistry Journal Vol. 12, Pg. 1277, 1978. |