Chlorhexidine

Published by BDMAEE on 2024-05-15 | Permalink

Chlorhexidine Structural Formula

Structural formula

Business number	016X
Molecular formula	C22H30Cl2N10
Molecular weight	505.45
label	1,1′-Hexylbis[5-(p-chlorophenyl)biguanide], 1,1′-Hexamethylenebis[5-(4-chlorophenyl)biguanide], chlorhexidine, disinfectant, preservative

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.