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| CAS No.: | 52112-66-0 |
|---|---|
| Name: | 6-BROMOBENZOXAZOLE |
| Molecular Structure: | |
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| Formula: | C7H5BrN2O |
| Molecular Weight: | 213.033 |
| Synonyms: | Benzoxazole,2-amino-6-bromo- (7CI);2-Amino-6-bromobenzoxazole;6-Bromo-2-benzoxazolamine;NSC 26185; |
| Density: | 1.804 g/cm3 |
| Boiling Point: | 340.4 °C at 760 mmHg |
| Flash Point: | 159.7 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22-36 |
| Safety: | 26 |
| PSA: | 52.05000 |
| LogP: | 2.75370 |
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- Total:32 Page 1 of 1 1
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Specification
The 2-Amino-6-bromobenzoxazole, with the CAS registry number 52112-66-0, is also known as Benzoxazole, 2-amino-6-bromo-. Its molecular formula is C7H5BrN2O and its IUPAC name is 6-bromo-1,3-benzoxazol-2-amine. Moreover, this chemical used for dry powder, foam, sand, carbon dioxide and water spray is deeply toxic. Additionally, its product category is Miscellaneous and its classification code is Drug / Therapeutic Agent.
Other characteristics of the 2-Amino-6-bromobenzoxazole can be summarised as followings: (1)ACD/LogP: 2.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.64; (4)ACD/LogD (pH 7.4): 2.64; (5)ACD/BCF (pH 5.5): 59.27; (6)ACD/BCF (pH 7.4): 59.32; (7)ACD/KOC (pH 5.5): 646.44; (8)ACD/KOC (pH 7.4): 646.98; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 29.27 Å2; (13)Index of Refraction: 1.715; (14)Molar Refractivity: 46.41 cm3; (15)Molar Volume: 118 cm3; (16)Polarizability: 18.39×10-24cm3; (17)Surface Tension: 65.3 dyne/cm; (18)Density: 1.804 g/cm3; (19)Flash Point: 159.7 °C; (20)Enthalpy of Vaporization: 58.4 kJ/mol; (21)Boiling Point: 340.4 °C at 760 mmHg; (22)Vapour Pressure: 8.6E-05 mmHg at 25°C.
Uses of the 2-Amino-6-bromobenzoxazole: It could react with butynedioic acid dimethyl ester to obtain the 7-bromo-2-oxo-2H-9-oxa-1,4a-diaza-fluorene-4-carboxylic acid methyl ester. This reaction needs the solvent of ethanol. The yield is 35 %. In addition, this reaction should be taken for 3 hours by heating.
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You can still convert the following datas into molecular structure:
1.SMILES: Brc1ccc2nc(oc2c1)N
2.InChI: InChI=1/C7H5BrN2O/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10)
3.InChIKey: APUYIVHTTCCVMF-UHFFFAOYAG
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 294mg/kg (294mg/kg) | Medicinal Chemistry: A Series of Monographs. Vol. 4(1), Pg. 336, 1964. | |
| mouse | LD50 | oral | 560mg/kg (560mg/kg) | Medicinal Chemistry: A Series of Monographs. Vol. 4(1), Pg. 336, 1964. | |
| rat | LD50 | intraperitoneal | 200mg/kg (200mg/kg) | Medicinal Chemistry: A Series of Monographs. Vol. 4(1), Pg. 338, 1964. | |
| rat | LD50 | oral | 500mg/kg (500mg/kg) | Medicinal Chemistry: A Series of Monographs. Vol. 4(1), Pg. 338, 1964. |