Sanxinjing

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:538-23-8

MDL number:MFCD00036236

EINECS number:208-686-5

RTECS number:YJ7700000

BRN number:None

PubChem ID:None

Physical property data

1. Properties: Crystal

2. Density (g/mL, 25/4℃): 0.954

3. Relative density (20℃, 4℃): 0.9540

4. Melting point (ºC): 10

5. Boiling point (ºC, normal pressure): 233

6. Refractive index at room temperature (n ²⁰): 1.4482

7. Refractive index: 1.44817

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

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. Log value of oil-water (octanol/water) partition coefficient: Undetermined

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

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

19. Solubility: Soluble in ethanol , ether, benzene, chloroform and petroleum

Toxicological data

1. Acute toxicity: Rat oral LD50: 33300mg/kg, no detailed description except lethal dose;

Rat abdominal LD: >27800mg/kg, changes in body activity (detailed analysis );

Rat subcutaneous LD: >27800mg/kg, changes body activity (specific analysis);

Rat intravenous LDLo: 4gm/kg, no except lethal dose Detailed description;

Mouse oral LD50: 29600mg/kg, no detailed description except lethal dose;

Mouse abdominal LD50: >27800mg/kg, changes in body activity ( Specific analysis);

Mouse subcutaneous LD: >27800mg/kg, changing body activity (specific analysis);

Mouse intravenous LD50: 3700mg/kg, behavior-muscle Contraction or spasm.

2. Oncogenic data: largeRat oral TDLo: 2600 mL/kg/2Y-I, RTECS standard gastrointestinal tract – tumor;

3. Reproductive toxicity: rat DOSE oral TDLo: 7 days before female mating – 21 days after childbirth Days: 250gm/kgSEX/DURATION, effects on maternal weaning or lactation index, effects on neonates – growth statistics (e.g. %, reduced weight gain).

Ecological data

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

Molecular structure data

1. Molar refractive index: 132.41

2. Molar volume (cm³/mol): 485.0

3. Isotonic specific volume (90.2K ): 1177.9

4. Surface tension (dyne/cm): 34.7

5. Polarizability (10^-24cm³): 52.49

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 8.9

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 6

4. Number of rotatable chemical bonds: 26

5. Number of tautomers: none

6. Topological molecule polar surface area 78.9

7. Number of heavy atoms: 33

8. Surface charge: 0

9. Complexity: 461

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

It will not decompose or react if stored as required, keep away from oxides.

Storage method

Should be kept sealed.

Synthesis method

None yet

Purpose

For biochemical research.