Product Name

  • Name

    3-Bromoisoxazole

  • EINECS
  • CAS No. 111454-71-8
  • Density 1.812 g/cm3
  • Solubility
  • Melting Point 102-106 °C
  • Formula C3H2BrNO
  • Boiling Point 182.673 °C at 760 mmHg
  • Molecular Weight 147.96
  • Flash Point 64.279 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes 22
  • Molecular Structure Molecular Structure of 111454-71-8 (3-Bromoisoxazole)
  • Hazard Symbols Xn
  • Synonyms 3-bromo-1,2-oxazole;
  • PSA 26.03000
  • LogP 1.43710

3-Bromoisoxazole Specification

The 3-Bromoisoxazole, with the CAS registry number 111454-71-8, has the systematic name of 3-bromo-1,2-oxazole. It belongs to the following product categories: Halide; Isoxazole; Organohalides. And the molecular formula of the chemical is C3H2BrNO.

The characteristics of 3-Bromoisoxazole are as followings: (1)ACD/LogP: 0.83; (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): 3; (6)ACD/BCF (pH 7.4): 3; (7)ACD/KOC (pH 5.5): 69; (8)ACD/KOC (pH 7.4): 69; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 26.03 Å2; (13)Index of Refraction: 1.508; (14)Molar Refractivity: 24.334 cm3; (15)Molar Volume: 81.637 cm3; (16)Polarizability: 9.647×10-24cm3; (17)Surface Tension: 40.464 dyne/cm; (18)Density: 1.812 g/cm3; (19)Flash Point: 64.279 °C; (20)Enthalpy of Vaporization: 40.175 kJ/mol; (21)Boiling Point: 182.673 °C at 760 mmHg; (22)Vapour Pressure: 1.092 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Brc1ccon1
(2)InChI: InChI=1/C3H2BrNO/c4-3-1-2-6-5-3/h1-2H
(3)InChIKey: GQMPHUXGZCDVGQ-UHFFFAOYAX

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