p-nitrosophenol p-nitrosophenol

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:104-91-6

MDL number:MFCD00002329

EINECS number:203-251-6

RTECS number:SM4725000

BRN number:None

PubChem ID:None

Physical property data

1. Properties: light yellow needle-like crystals

2. Density (g/mL, 25℃): Undetermined

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

4. Melting point (ºC): 126-128

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

6. Boiling point (ºC, mmHg): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

9 . Specific rotation (º): Not determined

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

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

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17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Dissolution Properties: Soluble in ethanol, ether, acetone, slightly soluble in water.

Toxicological data

1. Acute toxicity: Mouse peritoneal LDLo: 250mg/kg; Mouse gastrointestinal LDLo: 200mg/kg; 2. Mutagenicity: Mutant microorganism test: bacteria – Salmonella typhimurium, 50μg/plate; Mutant microorganism test: bacteria -Salmonella typhimurium, 666μg/plate; DNA repair test: Bacillus subtilis, 10mmol/L; Cell production analysis test: rat liver, 750μg/L;

Ecological data

None

Molecular structure data

1. Molar refractive index: 32.40

2. Molar volume (cm³/mol): 99.6

3. Isotonic specific volume (90.2K ): 262.2

4.Surface tension (dyne/cm): 48.0

5. Dielectric constant:

6. Dipole moment (10^-24cm³ ):

7. Polarizability: 12.84

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 4

6. Topological molecule polar surface area 49.7

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 97.2

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

This product is toxic and may cause allergic reactions when in contact with skin. And has the effect of producing methemoglobin. Flammable and explosive.
　

Storage method

This product is a first-class flammable substance. The packaging should be sealed and stored in a cool, well-ventilated place. Store and transport according to dangerous goods regulations.

Synthesis method

It is obtained by the nitrosation reaction of phenol and sodium nitrite in the presence of sulfuric acid. Add 4.5-5t of water into the barrel and cool it to 0℃. Slowly add 595kg phenol at 0-6°C within 4 hours. Then add 595kg sodium nitrite and 530kg sulfuric acid. Stir for 1 hour and the temperature should not exceed 12°C. Add 12t of water and centrifuge to obtain p-nitrosophenol. Similar to the above process, a slightly lower reaction temperature can also be used for experimental preparation, and the reported yield is between 72% and 85%.

Purpose

Used as an intermediate for fine chemicals. It can also be used to produce rubber cross-linking agents, vulcanized blue BRN, vulcanized deep blue BBF, vulcanized reduced blue RNX, antipyretic and analgesic drug paracetamol, etc.