4-Bromothioanisole 4-Bromothioanisole

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:104-95-0

MDL number:MFCD00000102

EINECS number:203-255-8

RTECS number:None

BRN number:1906693

PubChem number:24851767

Physical property data

1. Properties: white to light yellow solid.

2. Density (g/mL, 25℃): Undetermined

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 38-40

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, mmHg): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): >110

9. Specific rotation (º): Undetermined

7. p>

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg, 20.2ºC): Not determined

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

None

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 47.11

2. Molar volume (cm³/mol): 133.3

3. Isotonic specific volume (90.2K ): 347.1

4. Surface tension (dyne/cm): 45.8

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 18.67

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: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 25.3

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 77

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 oxidizing agents.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire, heat sources and anti-static. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

None

Purpose

None