chlorhexidine

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:55-56-1

mdl number:mfcd00009673

einecs number:200-238-7

rtecs number:du1925000

brn number:2826432

pubchem number:24854905

physical property data

1. properties: colorless crystals. sensitive to carbon dioxide.

2. density (g/ml, 25/4℃): undetermined

3. relative vapor density (g/ml, air=1): undetermined

4. melting point (ºc): 134

5. boiling point (ºc, normal pressure): undetermined

6. boiling point (ºc, 5.2kpa): undetermined

7. refractive index: undetermined

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. lower explosion limit (%, v/v): undetermined

19. solubility: dissolved in water (20°c): 0.08% , strongly alkaline.

toxicological data

1. skin or eye irritation: human, skin contact, standard draize test, 1500ug/3d

2. acute toxicity: rat oral ld50: 9200ul/kg; rat abdominal ld50: 60mg/kg ; rat subcutaneous ld50: >1mg/kg; mouse intravenous lc50: 21mg/kg; mouse oral lc50: 2515 mg/kg; mouse intraperitoneal lc50: 44mg/kg; mouse subcutaneous lc50: 632mg/kg; small rat intravenous lc50: 24 mg/kg; rabbit intravenous ld: >8mg/kg3. other multiple dose toxicity: rat oral tdlo: 150ul/kg/30d-i4, reproductive toxicity: male mouse oral tclo: 1680mg/kg , 7 days before mating 5. mutagenicity: mutation microorganismstest system: bacteria – salmonella typhimurium: 14300pmol/plate

ecological data

none

molecular structure data

1, molar refractive index: 134.02

2, molar volume (cm³/mol): 363.3

3, isotonic specific volume (90.2k): 999.1

4. surface tension (dyne/cm): 57.1

5. polarizability (10^-24cm³) ：53.13

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): none

2. number of hydrogen bond donors: 6

3. number of hydrogen bond acceptors: 2

4. number of rotatable chemical bonds: 13

5. number of tautomers: 36

6. topological molecular polar surface area 178

7. number of heavy atoms: 34

8. surface charge: 0

9. complexity: 649

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: 2

14. number of uncertain chemical bond stereocenters: 0

15. number of covalent bond units: 1

properties and stability

none

storage method

this product should be stored sealed with argon gas.

synthesis method

none

purpose

antiseptics, disinfectants. medical external antibacterial agents.

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