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| CAS No.: | 51376-06-8 |
|---|---|
| Name: | 5-BROMO-2,1,3-BENZOXADIAZOLE |
| Article Data: | 13 |
| Molecular Structure: | |
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| Formula: | C6H3BrN2O |
| Molecular Weight: | 199.007 |
| Synonyms: | Benzofurazan,5-bromo-;5-Bromo-2,1,3-benzoxadiazole;5-Bromobenzo[1,2,5]oxadiazole;5-Bromobenzo[c][1,2,5]oxadiazole;5-Bromobenzofurazan;2,1,3-Benzoxadiazole, 5-bromo-; |
| Density: | 1.826 g/cm3 |
| Melting Point: | 72 °C |
| Boiling Point: | 255.778 °C at 760 mmHg |
| Flash Point: | 108.491 °C |
| Hazard Symbols: | R36/37/38:Irritating to eyes, respiratory system and skin.; |
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| PSA: | 38.92000 |
| LogP: | 1.98530 |
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Specification
The 2,1,3-Benzoxadiazole,5-bromo-, with the CAS registry number 51376-06-8, has the systematic name and IUPAC name of 5-bromo-2,1,3-benzoxadiazole. It belongs to the product category of Heterocyclic Building Blocks. And the molecular formula of the chemical is C6H3BrN2O.
The characteristics of 2,1,3-Benzoxadiazole,5-bromo- are as followings: (1)ACD/LogP: 2.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.474; (4)ACD/LogD (pH 7.4): 2.474; (5)ACD/BCF (pH 5.5): 44.677; (6)ACD/BCF (pH 7.4): 44.677; (7)ACD/KOC (pH 5.5): 528.138; (8)ACD/KOC (pH 7.4): 528.138; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 38.92 Å2; (13)Index of Refraction: 1.661; (14)Molar Refractivity: 40.268 cm3; (15)Molar Volume: 108.976 cm3; (16)Polarizability: 15.963×10-24cm3; (17)Surface Tension: 60.46 dyne/cm; (18)Density: 1.826 g/cm3; (19)Flash Point: 108.491 °C; (20)Enthalpy of Vaporization: 47.333 kJ/mol; (21)Boiling Point: 255.778 °C at 760 mmHg; (22)Vapour Pressure: 0.026 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1cc2c(cc1Br)non2
(2)InChI: InChI=1/C6H3BrN2O/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H
(3)InChIKey: ZWDFFESFCIACQC-UHFFFAOYAU