Benzothiazole Benzothiazole

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: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. ​