Structural formula
| Business number | 02BC |
|---|---|
| Molecular formula | C22H30O2S |
| Molecular weight | 358.54 |
| label |
None |
Numbering system
CAS number:96-66-2
MDL number:MFCD00008823
EINECS number:202-522-6
RTECS number:GP3200000
BRN number:None
PubChem ID:None
Physical property data
1. Characteristics: Undetermined
2. Density (g/mL, 20℃): Undetermined
3. Relative vapor density (g/mL, air=1 ): Undetermined
4. Melting point (ºC): 127
5. Boiling point (ºC, normal pressure): Undetermined
6. Boiling point (ºC , kPa): Not determined
7. Refractive index: Not determined
8. Flash point (ºC): 241
9. Specific rotation (º ): Undetermined
10. Autoignition point or ignition temperature (ºC): Undetermined
11. Vapor pressure (mmHg, 20.2ºC): Undetermined
12. Saturated vapor pressure (kPa, ºC): Undetermined
13. Heat of combustion (KJ/mol): Undetermined
14. Critical temperature (ºC): Undetermined Determined
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: Undetermined
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Toxicological data
Acute toxicity: rat oral LD50: 6340mg/kg; mouse oral LD50: 3mg/kg; mammal oral LD50: 6340mg/kg;
Ecological data
None
Molecular structure data
1. Molar refractive index: 108.82
2. Molar volume (cm3/mol): 320.3
3. Isotonic specific volume (90.2K): 846.3
4. Surface tension (dyne/cm): 48.7
5. Polarizability (10-24cm3): 43.14
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 7.4
2. Number of hydrogen bond donors: 2
3. Number of hydrogen bond acceptors: 3
4. Number of rotatable chemical bonds: 4
5. Number of tautomers: 5
6. Topological molecule polar surface area 65.8
7. Number of heavy atoms: 25
8. Surface charge: 0
9. Complexity: 396
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 chemical bond stereocenters: 0
14. Number of uncertain chemical bond stereocenters: 0
15. Number of covalent bond units: 1
Properties and stability
None
Storage method
None
Synthesis method
None
Purpose
None
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