5-tert-butyl m-xylene 5-tert-Butyl-m-xylene

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:98-19-1

MDL number:MFCD00008832

EINECS number:202-647-6

RTECS number:ZE3900000

BRN number:1853314

PubChem number:24852419

Physical property data

1. Properties: Solid.

2. Density (g/mL, 20℃): 0.867

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

4. Melting point (ºC): -17

5. Boiling point (ºC, normal pressure): 205-206

6. Boiling point (ºC, 99.4kPa): 200-202

7. Refractive index: 1.495

8. Flash point (ºC): 72

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, 40ºC): Not determined

12. Saturated vapor pressure ( kPa, 20ºC): 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

Acute toxicity: Rat oral LDL0: 5mg/kg;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 54.28

2. Molar volume (cm³/mol): 188.6

3. Isotonic specific volume (90.2K ): 430.6

4. Surface tension (dyne/cm): 27.1

5. Dielectric constant: 2.37

6. Dipole moment (10^-24cm³):

7. Polarizability: 21.52

Calculate chemical numbers�

1. Reference value for hydrophobic parameter calculation (XlogP): 4.3

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 131

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

None

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. Keep container tightly sealed. 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

Obtained from the reaction of m-xylene and tert-butanol.

Purpose

Pharmaceutical and fragrance intermediates.