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| CAS No.: | 69735-35-9 |
|---|---|
| Name: | 5-BROMOMETHYL-ISOXAZOLE |
| Article Data: | 12 |
| Molecular Structure: | |
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| Formula: | C4H4BrNO |
| Molecular Weight: | 161.986 |
| Synonyms: | 5-BROMOMETHYL-ISOXAZOLE;ISOXAZOLE, 5-(BROMOMETHYL)-;Isoxazole, 5-(bromomethyl)- (9CI);40013 1 380,-;5-(bromomethyl)-1,2-oxazole |
| Density: | 1.706 g/cm3 |
| Boiling Point: | 214.198 °C at 760 mmHg |
| Flash Point: | 83.344 °C |
| PSA: | 26.03000 |
| LogP: | 1.56950 |
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- Total:29 Page 1 of 1 1
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Specification
This chemical is called 5-Bromomethylisoxazole, and it can also be named as isoxazole, 5-(bromomethyl)-. With the molecular formula of C4H4BrNO, its molecular weight is 161.98. The CAS registry number of this chemical is 69735-35-9, and its product category is Oxazole.
Other characteristics of the 5-Bromomethylisoxazole can be summarised as followings: (1)ACD/LogP: 0.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 2; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 63; (8)ACD/KOC (pH 7.4): 63; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.03 Å2; (13)Index of Refraction: 1.529; (14)Molar Refractivity: 29.292 cm3; (15)Molar Volume: 94.944 cm3; (16)Polarizability: 11.612×10-24cm3; (17)Surface Tension: 43.872 dyne/cm; (18)Density: 1.706 g/cm3; (19)Flash Point: 83.344 °C; (20)Enthalpy of Vaporization: 43.216 kJ/mol; (21)Boiling Point: 214.198 °C at 760 mmHg; (22)Vapour Pressure: 0.23 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: BrCc1oncc1
2.InChI: InChI=1/C4H4BrNO/c5-3-4-1-2-6-7-4/h1-2H,3H2
3.InChIKey: DKBISLDZVNXIFT-UHFFFAOYAL