p-Nitrobenzenesulfonyl chloride p-Nitrobenzenesulfonyl chloride

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:98-74-8

MDL number:MFCD00007445

EINECS number:202-697-9

RTECS number:None

BRN number:746543

PubChem number:24856461

Physical property data

1. Properties: Yellow crystal.

2. Density (g/mL, 25℃): Undetermined

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

4. Melting point (ºC): 66～70

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

6. Boiling point (ºC, 14mmHg): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, 40ºC): 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: Insoluble in water.

Toxicological data

None yet

Ecological data

This substance is harmful to the environment, and special attention should be paid to the pollution of water bodies.

Molecular structure data

1. Molar refractive index: 46.43

2. Molar volume (cm³/mol): 137.9

3. Isotonic specific volume (90.2K ): 379.2

4. Surface tension (dyne/cm): 57.1

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 18.40

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: 4

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 88.3

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 283

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

Decomposes on contact with moisture. Avoid contact with strong oxidants, strong alkali, water, and humid air.

Storage method

Store in a cool, dry, well-ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging must be sealed and protected from moisture. They should be stored separately from oxidants, alkalis, etc. and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

Mix 60g of 4,4′-dinitrodiphenyldisulfide, 300ml of concentrated hydrochloric acid and 60ml of concentrated nitric acid, heat to 80°C, and introduce chlorine gas for reaction. At the end of the reaction, the generated sulfonyl chloride was poured out, washed with 80°C water to obtain a crude product, and recrystallized with glacial acetic acid to obtain 72g of p-nitrobenzenesulfonyl chloride.

Purpose

Used as analytical reagents and also used in organic synthesis.