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:96-93-5

mdl number:mfcd00035910

einecs number:202-546-7

rtecs number:db4900000

brn number:none

pubchem number:24873806

physical property data

1. properties: yellow crystalline powder.

2. density (g/ml, 20℃): undetermined

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

4. melting point (oc): 325

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

6. boiling point (oc, kpa): undetermined

7. refractive index: undetermined

8. flash point (oc): undetermined

9. specific rotation (o): undetermined

10. autoignition point or ignition temperature (oc): not determined

11. vapor pressure (mmhg, 20.2oc): not determined

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

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

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

19. solubility: undetermined

toxicological data

skin/eye irritation: standard dresser test: rabbit skin contact, 500mg/24hreaction severity, mild reaction; standard dresser test: rabbit eye contact, 20mg/24hreaction severity, moderate reaction;

ecological data

none

molecular structure data

1. molar refractive index: 48.28

2. molar volume (cm³/mol): 124.7

3. isotonic specific volume (90.2k ): 400.5

4. surface tension (dyne/cm): 106.1

5. polarizability (10-24cm3): 19.14

compute chemical data

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

2. number of hydrogen bond donors: 3

3. number of hydrogen bond acceptors: 7

4. number of rotatable chemical bonds: 1

5. number of tautomers: 7

6. topological molecule polar surface area 155

7. number of heavy atoms: 15

8. surface charge: 0

9. complexity: 344

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

storage method

none

synthesis method

none

purpose

used as dye intermediates.

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