2-benzoxazolone 2-benzoxazolinone

structural formula

• numbering system
• physical property data
• toxicological data
• ecological data
• molecular structure data
• computing chemical data
• more
  • properties and stability
  • storage method
  • synthesis method
  • purpose

numbering system

cas number:59-49-4

mdl number:mfcd00005716

einecs number:200-430-0

rtecs number:dm4905000

brn number:119481

pubchem number:24849654

physical property data

1. character: crystal

2. density (g/ml, 25/4℃): undetermined

3. relative vapor density (g/ml, air = 1): undetermined

4. melting point (ºc): 137～139

5. boiling point (ºc, normal pressure): undetermined

6. boiling point (ºc, 5.2kpa): not determined

7. refractive index: not determined

8. flash point (ºc): 160

9. ratio optical rotation (º): undetermined

10. autoignition point or ignition temperature (ºc): undetermined

11. vapor pressure (kpa, 25ºc): undetermined

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12. saturated vapor pressure (kpa, 60ºc): undetermined

13. heat of combustion (kj/mol): undetermined

14. critical temperature (ºc ): undetermined

15. critical pressure (kpa): undetermined

16. log value of oil-water (octanol/water) partition coefficient: undetermined

17. explosion upper limit (%, v/v): undetermined

18. explosion lower limit (%, v/v): undetermined

19. solubility: soluble in water.

toxicological data

1. acute toxicity: rat oral ld50: 700mg/kg; mouse oral ld50: 554mg/kg; mouse abdominal ld50: 400mg/kg; mammal lc50: 3892mg/m3

ecological data

none yet

molecular structure data

1. molar refractive index: 34.28

2. molar volume (cm³/mol): 102.0

3. isotonic specific volume (90.2k): 266.1

4. surface tension (dyne/cm): 46.1

5. polarizability (10^-24cm³): 13.59

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): none

2. number of hydrogen bond donors: 1

3. number of hydrogen bond acceptors: 2

4. number of rotatable chemical bonds: 0

5. number of tautomers: 2

6. topological molecule polar surface area 38.3

7. number of heavy atoms: 10

8. surface charge: 0

9. complexity: 158

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 0

12. uncertain number of atomic stereocenters��:0

13. determine the number of stereocenters of chemical bonds: 0

14. uncertain number of stereocenters of chemical bonds: 0

15. covalent bonds number of units: 1

properties and stability

none yet

storage method

this product should be kept sealed.

synthesis method

none yet

purpose

plant protection agent. intermediates for pharmaceuticals and dyes.