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Basic Information
CAS No.: 33084-49-0
Name: 5-AMINO-4-BROMO-3-METHYLISOXAZOLE
Molecular Structure:
Molecular Structure of 33084-49-0 (5-AMINO-4-BROMO-3-METHYLISOXAZOLE)
Formula: C4H5BrN2O
Molecular Weight: 177
Synonyms: Isoxazole, 5-amino-4-bromo-3-methyl-(8CI);5-Amino-4-bromo-3-methylisoxazole;4-bromo-3-methyl-1,2-oxazol-5-amine;4-Bromo-3-methyl-5-isoxazolamine;4-Bromo-3-methylisoxazol-5-ylamine;
Density: 1.767 g/cm3
Melting Point: 66-71°C
Boiling Point: 273.538 °C at 760 mmHg
Flash Point: 119.232 °C
Hazard Symbols: Xn
Risk Codes: 22-36/37/38
Safety: 26
PSA: 52.05000
LogP: 1.90890
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Specification

The 5-Isoxazolamine,4-bromo-3-methyl-, with the CAS registry number 33084-49-0, is also known as 5-Amino-4-bromo-3-methylisoxazole. The IUPAC name is 4-bromo-3-methyl-1,2-oxazol-5-amine. In addition, the formula is C4H5BrN2O and the molecular weight is 176.9993.

Physical properties about 5-Isoxazolamine,4-bromo-3-methyl- are: (1)ACD/LogP: 1.54; (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): 5; (6)ACD/BCF (pH 7.4): 5; (7)ACD/KOC (pH 5.5): 114; (8)ACD/KOC (pH 7.4): 114; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 52.05 Å2; (13)Index of Refraction: 1.581; (14)Molar Refractivity: 33.395 cm3; (15)Molar Volume: 100.192 cm3; (16)Polarizability: 13.239 ×10-24cm3; (17)Surface Tension: 52.251 dyne/cm; (18)Density: 1.767 g/cm3; (19)Flash Point: 119.232 °C; (20)Enthalpy of Vaporization: 51.188 kJ/mol; (21)Boiling Point: 273.538 °C at 760 mmHg; (22)Vapour Pressure: 0.006 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1c(onc1C)N
(2)InChI: InChI=1/C4H5BrN2O/c1-2-3(5)4(6)8-7-2/h6H2,1H3
(3)InChIKey: XCYKKCVEVOZFIL-UHFFFAOYAF