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CAS NO.25316-40-9
/(1-1000000000000)Piece
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Boiling point 810.3 º C at 760 mmHg
Melting point 216 º C
Molecular formula C27H30ClNO11
Molecular weight 579.980
Flash point 443.8 º C
Accurate quality 579.150757
PSA 206.07000
LogP 1.50360
Appearance: Orange red crystalline solid
Steam pressure 9.64E-28mmHg at 25 ° C
Storage conditions
2-8℃
Stability
Stable under normal temperature and pressure
Avoid contact with strong oxides
Water solubility H2O: 10 mg/mL, clear, red range
Molecular Structure
1. Molar refractive index: 131.52
2. Molar volume (m3/mol): 336.5
3. Waiting for Zhang Biarong (90.2K): 1054.9
4. Surface tension (dyne/cm): 96.4
5. Polarization rate (10-24cm3): 52.13
Computational Chemistry
1. Number of hydrogen bond donors: 7
2. Number of hydrogen bond acceptors: 12
3. Number of rotatable chemical bonds: 5
4. Number of tautomers: 81
5. Topological Molecular Polarity Surface Area (TPSA): 206
6. Number of heavy atoms: 40
7. Surface charge: 0
8. Complexity: 977
9. Number of isotopic atoms: 0
10. Determine the number of atomic stereocenters: 6
11. Uncertain number of atomic stereocenters: 1
12. Determine the number of chemical bond stereocenters: 0
13. Uncertain number of chemical bond stereocenters: 0
14. Number of covalent bond units: 2
more
1. Appearance: Orange red needle shaped crystals
2. Density (g/mL, 25/4 ℃): not determined
3. Relative vapor density (g/mL, air=1): not determined
4. Melting point (º C): 216
5. Boiling point (º C, atmospheric pressure): undetermined
6. Boiling point (º C, 5.2kPa): undetermined
7. Refractive index: undetermined
8. Flash point (º C): undetermined
9. Specific rotation (º): 248
10. Spontaneous combustion point or ignition temperature (º C): not determined
11. Vapor pressure (kPa, 20 º C): not determined
12. Saturated vapor pressure (kPa, 60 º C): not determined
13. Combustion heat (KJ/mol): undetermined
14. Critical temperature (º C): not determined
15. Critical pressure (KPa): undetermined
16. Logarithmic value of oil-water (octanol/water) partition coefficient: undetermined
17. Explosion upper limit (%, V/V): undetermined
18. Lower explosive limit (%, V/V): not determined
19. Solubility: soluble in water, DMSO, tetrahydrofuran, and alcohol, insoluble in acetone, benzene, chloroform, and ether