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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:70-78-0

MDL number:MFCD00002608

EINECS number:200-744-8

RTECS number:None

BRN number:2941266

PubChem ID:None

Physical property data

1. Properties: white crystal. It is unstable to light and releases iodine. Sensitive to air.

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

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

4. Melting point (ºC): 204~206? (decomposition)

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

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

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

9. Specific rotation ( º): [?]D20 -4.4° (C=5, in 1mol/L hydrochloric acid)

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

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

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

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/water) Log value of distribution coefficient: Undetermined

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

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

19. Solubility: soluble in 15 parts of boiling water, soluble in dilute alkali, slightly soluble in water.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 60.28

2. Molar volume (cm³/mol): 157.9

3. Isotonic specific volume (90.2K ): 462.4

4. Surface tension (dyne/cm): 73.5

5. Polarizability (10-24cm3): 23.89

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): -1.1

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 4

p>

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: 3

6. Topological molecular polar surface area (TPSA): 83.6

7.Number of heavy atoms: 14

8, Surface charge: 0

9, Complexity: 212

10, Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 1

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. The number of uncertain stereocenters of chemical bonds: 0

15. The number of covalent bonding units: 1

Properties and stability

None

Storage method

This product should be sealed and stored in a dry place below 0? and protected from light.

Synthesis method

None

Purpose

Used in biochemical research as an inhibitor of tyrosine hydroxylase. ????

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