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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:51-41-2

MDL number:MFCD00025592

EINECS number:200-096-6

RTECS number:DN5950000

BRN number:2804840

PubChem number:24891196

Physical property data

1. Properties: Off-white to brown fine crystals. Sensitive to light and air.

2. Density (g/mL, 25/4?): Undetermined

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

4. Melting point (ºC): 216.5?218? (decomposition)

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

6. Boiling point (ºC, 5.2kPa): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

9. Specific rotation ( º): [?]_D²⁵ -37.3° (C=5, in 1mol/L hydrochloric acid)

10. Autoignition point or ignition Temperature (ºC): Undetermined

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. The logarithmic value of the oil-water (octanol/water) partition coefficient: Undetermined

17. The upper limit of explosion (%, V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Soluble in inorganic acids and alkali, slightly soluble in water, methanol, ethanol and ether.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 44.63

2. Molar volume (cm³/mol): 121.0

3. Isotonic specific volume (90.2K ): 358.3

4. Surface tension (dyne/cm): 76.7

5. Polarizability (10-24cm3): 17.69

Compute chemical data

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

2. Number of hydrogen bond donors: 4

3. Number of hydrogen bond acceptors:4

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 10

6. Topological molecule polar surface area 86.7

p>

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 142

10. Number of isotope atoms :0

11. Determine the number of atomic stereocenters: 1

12. Uncertain number of atomic stereocenters: 0

13. Determine the chemical bond configuration Number of centers: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

Seal with argon and store at 4? to avoid light.

Synthesis method

It can be made from catechol and chloroacetyl chloride to 3,4-dihydroxy-2-chloroacetophenone, and then reacted with ammonia or methenamine.

Purpose

Anti-shock vasoactive drugs. It is mainly used to rescue acute hypotension and shock caused by peripheral vasodilation.

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