Structural formula
| Business number | 028W |
|---|---|
| Molecular formula | C9H9NS |
| Molecular weight | 163.24 |
| label |
2,5-dimethylbenzothiazole, 2,5-dimethyl-Benzothiazole |
Numbering system
CAS number:95-26-1
MDL number:MFCD00005796
EINECS number:202-404-4
RTECS number:DL3675000
BRN number:116455
PubChem number:24846833
Physical property data
1. Properties: white or brown crystals.
2. Density (g/mL, 20℃): Undetermined
3. Relative vapor density (g/mL, air=1): Undetermined
4. Melting point (ºC): 36-40
5. Boiling point (ºC, normal pressure): Undetermined
6. Boiling point (ºC, KPa): Undetermined
7. Refractive index: Undetermined
8. Flash point (ºC): >110
9. Specific rotation (º): Undetermined
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10. Autoignition point or ignition temperature (ºC): Undetermined
11. Vapor pressure (mmHg, ºC): Undetermined
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
1. Skin/eye irritation
Standard Draize test: rabbit, skin contact: 20mg/24H, severity of reaction: moderate.
Standard Draize test: Rabbit, eye contact: 20mg/24H, severity of reaction: moderate.
2. Acute toxicity: Rat oral LD50: 957mg/kg;
Ecological data
Slightly harmful to water.
Molecular structure data
1. Molar refractive index: 50.22
2. Molar volume (cm3/mol): 138.8
3. Isotonic specific volume (90.2K ): 363.7
4. Surface tension (dyne/cm): 47.1
5. Polarizability (10-24cm3): 19.90
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 3.1
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 2
4. Number of rotatable chemical bonds: 0
5. Number of tautomers: none
6. Topological molecule polar surface area 41.1
7. Number of heavy atoms: 11
8. Surface charge: 0
9. Complexity: 149
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. Uncertain atomic stereocenterNumber of stereocenters: 0
13. Determined number of stereocenters of chemical bonds: 0
14. Uncertain number of stereocenters of chemical bonds: 0
15. Number of covalent bond units: 1
Properties and stability
Avoid contact with oxides.
Storage method
Stored sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep sealed. Keep away from sources of fire and store away from oxidizing agents.
Synthesis method
None
Purpose
None
