Name: Chlorhexidine
SKU: 55-56-1

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Basic Information

Molecular Structure:
CAS No.:	55-56-1
Name:	Chlorhexidine
Article Data:	9

Formula:	C₂₂H₃₀Cl₂N₁₀
Molecular Weight:	505.453
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;
EINECS:	200-238-7
Density:	1.39 g/cm³
Melting Point:	132-136 °C
Boiling Point:	699.3 °C at 760 mmHg
Flash Point:	376.7 °C
Solubility:	0.08 g/100 mL (20 °C) in water
Appearance:	colorless crystals
Hazard Symbols:	Xi,N
Risk Codes:	36/37/38-43-51/53
Safety:	26-36/37-60-61
Transport Information:	UN 3077 9/PG 3
PSA:	167.58000
LogP:	6.28380

Synthetic route

: 15894-70-9
1,6-bis(N3-cyano-N1-guanidino)hexane

: 20265-96-7
p-chloroaniline hydrochloride

: 55-56-1
chlorhexidine

Conditions

Conditions	Yield
In 2-ethoxy-ethanol for 4.5h; Reflux;	33%

: 1482-62-8
1-(4-chlorophenyl)-3-cyanoguanidine

: 6055-52-3
hexane-1,6-diamine dihydrochloride

: 55-56-1
chlorhexidine

: 56-95-1
chlorhexidine diacetate

: 55-56-1
chlorhexidine

Conditions

Conditions	Yield
With potassium hydroxide In water at 50℃; pH=11;

: 6055-52-3
hexane-1,6-diamine dihydrochloride

: 55-56-1
chlorhexidine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: butan-1-ol / 8 h / Reflux 2: 2-ethoxy-ethanol / 4.5 h / Reflux View Scheme

: 15894-70-9
1,6-bis(N3-cyano-N1-guanidino)hexane

: 106-47-8
4-chloro-aniline

: 55-56-1
chlorhexidine

Conditions

Conditions	Yield
at 95℃; for 6h;

: 55-56-1
chlorhexidine

: 57-10-3
1-hexadecylcarboxylic acid

: chlorhexidine tetrapalmitate

Conditions

Conditions	Yield
In tetrahydrofuran for 0.333333h;	98%

: hydroxygallium naphthalocyaninetetrasulfonic acid

: 55-56-1
chlorhexidine

: 4C22H30Cl2N10*C48H25GaN8O13S4

Conditions

Conditions	Yield
In methanol; water	82%

: 423-39-2
1-iodo-2,2,3,3,4,4,5,5,5-nonafluorobutane

: 55-56-1
chlorhexidine

: N2,N2'-(hexan-1,6-diyl)bis(N4-(4-chlorophenyl)-6-(perfluoropropyl))-1,3,5-triazine-2,4-diamine

Conditions

Conditions	Yield
In N,N-dimethyl-formamide at 20℃; for 16h; Irradiation;	53%
Stage #1: chlorhexidine With sodium hydroxide In N,N-dimethyl-formamide at 20℃; for 3h; Stage #2: 1-iodo-2,2,3,3,4,4,5,5,5-nonafluorobutane In N,N-dimethyl-formamide at 20℃; Irradiation;	43%

: 55-56-1
chlorhexidine

: chlorhexidine dihydrate

Conditions

Conditions	Yield
With sodium hydroxide Product distribution / selectivity;

: 106-91-2
2,3-Epoxypropyl methacrylate

: 55-56-1
chlorhexidine

A chlorhexidine methacrylate homopolymer: chlorhexidine methacrylate homopolymer

B: chlorhexidine methacrylate dihydrochloride

Conditions

Conditions	Yield
With triethylamine In dimethyl sulfoxide

...Expand

Raw Materials

56-95-1

Downstream Products

106-47-8

Total:186 Page 1 of 5 1 2 3 4 5 Next>>

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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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