Benzothiazole Benzothiazole
Structural formula
| Business number | 028Q |
|---|---|
| Molecular formula | C7H5NS |
| Molecular weight | 135.19 |
| label |
benzothiazole, 1,3-Thiazaindene, metaazathione, Benzothiazole, 1-thia-3-azaindene, benzosulfonazole |
Numbering system
CAS number:95-16-9
MDL number:MFCD00005775
EINECS number:202-396-2
RTECS number:DL0875000
BRN number:109468
PubChem number:24846538
Physical property data
1. Properties: slightly yellow liquid. Smells like quinoline. Can evaporate with water vapor.
2. Density (g/mL, 25/4℃): 1.246
3. Relative vapor density (g/mL, air=1): Undetermined
4. Melting point (ºC): Undetermined
5. Boiling point (ºC, normal pressure): Undetermined
6. Boiling point (ºC, 101.99kPa): 227- 228
7. Refractive index: 1.6379
8. Flash point (ºC): >110
9. Specific rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Undetermined
11. Vapor pressure (kPa, 25ºC): Undetermined
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. Lower explosion limit (%, V/V): Undetermined
19. Solubility: Easily soluble in ethanol and carbon disulfide, slightly soluble in water. With neutral reaction.
Toxicological data
1. Skin/eye irritation
Standard Draize test: rabbit, skin contact: 500μL/24H, severity of reaction: mild.
Standard Draize test: rabbit, eye contact: 100μL/24H, severity of reaction: mild.
2. Acute toxicity: Rat oral LD50: 380mg/kg; Rat inhalation LC50: >1400mg/m3/6H; Rat intraperitoneal LD50: 1mg /kg; rat intravenous LD50: 200mg/kg; mouse oral LD50: 900mg/kg; mouse intraperitoneal LD50: 100mg/kg; mouse intravenous LD50: 95mg/kg; mouse LD50: 310mg/kg ; Cat intravenous LDLo: 100mg/kg; rabbit skin contact LDLo: 200mg/kg;
Ecological data
Slightly harmful to water.
Molecular structure data
1. Molar refractive index: 40.57
2. Molar volume (cm3/mol): 106.2
3. Isotonic specific volume (90.2K ): 288.4
4. Surface tension (dyne/cm): 54.2
5. Polarizability (10-24cm3): 16.08
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): None
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: 9
8. Surface charge: 0
9. Complexity: 105
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
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
Organic Synthesis. Rubber accelerator. Photographic materials.
