Product Name

  • Name

    6-Bromo-8-fluoro-2H-benzo[b][1,4]oxazin-3(4H)-one

  • EINECS
  • CAS No. 560082-53-3
  • Article Data10
  • CAS DataBase
  • Density 1.754 g/cm3
  • Solubility
  • Melting Point
  • Formula C8H5BrFNO2
  • Boiling Point 356 °C at 760 mmHg
  • Molecular Weight 246.03
  • Flash Point 169.103 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 560082-53-3 (6-Bromo-8-fluoro-2H-benzo[b][1,4]oxazin-3(4H)-one)
  • Hazard Symbols
  • Synonyms 6-BROMO-8-FLUORO-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE;6-BROMO-8-FLUORO-4H-BENZO[1,4]OXAZIN-3-ONE;6-Bromo-8-fluoro-2,4-dihydro-1,4-benzoxazin-3-one;6-broMo-8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3- one
  • PSA 38.33000
  • LogP 2.05710

6-Bromo-8-fluoro-2H-benzo[b][1,4]oxazin-3(4H)-one Specification

The 6-Bromo-8-fluoro-2H-benzo[b][1,4]oxazin-3(4H)-one is an organic compound with the formula C8H5BrFNO2. The systematic name of this chemical is 6-bromo-8-fluoro-4H-1,4-benzoxazin-3-one. With the CAS registry number 560082-53-3, it is also named as 2H-1,4-benzoxazin-3(4H)-one, 6-bromo-8-fluoro-. In addition, the molecular weight is 246.03.

The other characteristics of 6-Bromo-8-fluoro-2H-benzo[b][1,4]oxazin-3(4H)-one can be summarized as: (1)ACD/LogP: 3.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.155; (4)ACD/LogD (pH 7.4): 3.154; (5)ACD/BCF (pH 5.5): 147.054; (6)ACD/BCF (pH 7.4): 147.006; (7)ACD/KOC (pH 5.5): 1239.049; (8)ACD/KOC (pH 7.4): 1238.637; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 38.33 ?2; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 46.583 cm3; (15)Molar Volume: 140.231 cm3; (16)Polarizability: 18.467×10-24 cm3; (17)Surface Tension: 45.71 dyne/cm; (18)Density: 1.754 g/cm3; (19)Flash Point: 169.103 °C; (20)Enthalpy of Vaporization: 60.121 kJ/mol; (21)Boiling Point: 356 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1. SMILES:c1c(cc(c2c1NC(=O)CO2)F)Br
2. InChI:InChI=1/C8H5BrFNO2/c9-4-1-5(10)8-6(2-4)11-7(12)3-13-8/h1-2H,3H2,(H,11,12) 
3. InChIKey:LMBVTDHVXJAUKM-UHFFFAOYAY
4. Std. InChI:InChI=1S/C8H5BrFNO2/c9-4-1-5(10)8-6(2-4)11-7(12)3-13-8/h1-2H,3H2,(H,11,12) 
5. Std. InChIKey:LMBVTDHVXJAUKM-UHFFFAOYSA-N

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