5-Dimethylbenzothiazole

Structural formula

Physical competition 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

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