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:53-05-4

MDL number:None

EINECS number:None

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Character:Crystal.

2. Density (g/mL,25/4℃): Undetermined

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

4. Melting point (oC): 190

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

6. Boiling point (oC,5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flashpoint (oC): Undetermined

9. Specific optical rotation (o):[α]_D ²⁵ +85.5°(in absolute ethanol).

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. Oil and water (octanol/Log value of the partition coefficient (water): undetermined

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

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

19. Solubility: 1g The product is soluble in6mlWater,40mlEthanol,420mlChloroform, insoluble In ether. Its solubility decreases with increasing temperature.

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 95.73

2. Molar volume (m³/mol）：291.7

3. isotonic ratio(90.2K)：793.3

4. Surface Tension(dyne/cm)：54.6

5. Polarizability(10-24cm³)：37.95

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP):2.2

2. Hydrogen BondingNumber of donors: 3

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 9

6. Topological molecular polar surface area (TPSA):94.8

7. Number of heavy atoms: 26

8. Surface charge: 0

9. Complexity: 632

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 8

12. The number of uncertain atomic stereocenters: 0

13. Determine the number of stereocenters of chemical bonds: 0

14. Uncertain number of chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

This product should be sealed and stored in a cool, dry place away from light.

Synthesis method

None yet

Purpose

Biochemical research. Standard substance for determination of tetrahydrocortisone in body fluids.

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