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Chlorhexidine

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Chlorhexidine

EINECS 200-238-7
CAS No. 55-56-1 Density 1.39 g/cm3
Solubility 0.08 g/100 mL (20 °C) in water Melting Point 132-136 °C
Formula C22H30Cl2N10 Boiling Point 699.3 °C at 760 mmHg
Molecular Weight 505.45 Flash Point 376.7 °C
Transport Information UN 3077 9/PG 3 Appearance colorless crystals
Safety 26-36/37-60-61 Risk Codes 36/37/38-43-51/53
Molecular Structure Molecular Structure of 55-56-1 (2,4,11,13-Tetraazatetradecanediimidamide,N1,N14-bis(4-chlorophenyl)-3,12-diimino-) Hazard Symbols IrritantXi,DangerousN
Synonyms

2,4,11,13-Tetraazatetradecanediimidamide,N,N''-bis(4-chlorophenyl)-3,12-diimino- (9CI);Biguanide,1,1'-hexamethylenebis[5-(p-chlorophenyl)- (6CI,7CI,8CI);1,1'-Hexamethylenebis[5-(p-chlorophenyl)biguanide];1,6-Di(N-p-chlorophenylbiguanidino)hexane;Chlorhexamed forte;Chlorohex;Consepsis;Eburos;Fimeil;Hexident;Periogard;Soretol;

 

Chlorhexidine Specification

The IUPAC name of Chlorhexidine is (1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine. With the CAS registry number 55-56-1, it is also named as Bis(5-(p-chlorophenyl)biguanidinio)hexane. The product's classification codes are Anti-Infective Agents; Anti-Infective Agents, Local; Cosmetics; Disinfectants; Mouthwashes; Mutation Data; Reproductive Effect; Skin / Eye Irritant. Besides, it is colorless crystals, which should be sealed with argon. In addition, its molecular formula is C22H30Cl2N10 and molecular weight is 505.45.

The other characteristics of this product can be summarized as: (1)EINECS: 200-238-7; (2)ACD/LogP: 4.93; (3)# of Rule of 5 Violations: 3; (4)ACD/LogD (pH 5.5): 1.93; (5)ACD/LogD (pH 7.4): 1.93; (6)ACD/BCF (pH 5.5): 3.29; (7)ACD/BCF (pH 7.4): 3.3; (8)ACD/KOC (pH 5.5): 11.46; (9)ACD/KOC (pH 7.4): 11.47; (10)#H bond acceptors: 10; (11)#H bond donors: 10; (12)#Freely Rotating Bonds: 11; (13)Index of Refraction: 1.659; (14)Molar Refractivity: 134.02 cm3; (15)Molar Volume: 363.3 cm3; (16)Surface Tension: 57.1 dyne/cm; (17)Density: 1.39 g/cm3; (18)Flash Point: 376.7 °C; (19)Melting Point: 132-136 °C; (20)Water solubility: 0.08 g/100 mL (20 °C); (21)Enthalpy of Vaporization: 102.37 kJ/mol; (22)Boiling Point: 699.3 °C at 760 mmHg; (23)Vapour Pressure: 2.11E-19 mmHg at 25 °C.

Uses of Chlorhexidine: this chemical is a chemical antiseptic. And it is used as a preservative in oral rinses and skin cleansers. Additionally, it is often used in mouthwash designed as an active ingredient to reduce dental plaque and oral bacteria. It can also be used as a topical disinfectant of wounds in animals.

When you are using this chemical, please be cautious about it as the following: it irritates to eyes, respiratory system and skin. It also may cause sensitization by skin contact. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing and gloves. Moreover, it is toxic to aquatic organisms that may cause long-term adverse effects in the aquatic environment. This material and its container must be disposed of as hazardous waste. Please avoid release to the environment, and refer to special instructions / safety data sheets.

People can use the following data to convert to the molecule structure.
(1)SMILES: Clc2ccc(NC(=N/C(=N/CCCCCC/N=C(/N=C(N)Nc1ccc(Cl)cc1)N)N)N)cc2
(2)InChI: InChI=1/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)
(3)InChIKey: GHXZTYHSJHQHIJ-UHFFFAOYAU

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 44mg/kg (44mg/kg)   VM/SAC, Veterinary Medicine and Small Animal Clinician. Vol. 72, Pg. 1330, 1977.
mouse LD50 intravenous 24mg/kg (24mg/kg)   Journal of Clinical Periodontology. Vol. 4(5), Pg. 66, 1977.
mouse LD50 oral 2515mg/kg (2515mg/kg) LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA International Congress and Symposium Series - Royal Society of Medicine Services Limited. Vol. 23, Pg. 45, 1980.
mouse LD50 subcutaneous 632mg/kg (632mg/kg)   Journal of Clinical Periodontology. Vol. 4(5), Pg. 66, 1977.
rabbit LD intravenous > 8mg/kg (8mg/kg)   VM/SAC, Veterinary Medicine and Small Animal Clinician. Vol. 72, Pg. 1330, 1977.
rat LD50 intraperitoneal 60mg/kg (60mg/kg)   VM/SAC, Veterinary Medicine and Small Animal Clinician. Vol. 72, Pg. 1330, 1977.
rat LD50 intravenous 21mg/kg (21mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD International Congress and Symposium Series - Royal Society of Medicine Services Limited. Vol. 23, Pg. 45, 1980.
rat LD50 oral 9200uL/kg (9.2mL/kg) BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES

GASTROINTESTINAL: ULCERATION OR BLEEDING FROM STOMACH
Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 6, Pg. 2599, 1978.
rat LD50 subcutaneous > 1gm/kg (1000mg/kg) GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS Journal of Clinical Periodontology. Vol. 4(5), Pg. 66, 1977.

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