51229-78-8 , 1-(顺-3-氯烯丙基),5,7-三氮杂-1-氮鎓金刚烷氯化物, CAS:51229-78-8

51229-78-8 , cis-1-(3-chloroallyl)-3,5,7-triaza-1-azoniaadamantane chloride;
Dowicil 150,
CAS:51229-78-8
C9H16ClN4Cl / 251.16
MFCD00151463

1-(顺-3-氯烯丙基),5,7-三氮杂-1-氮鎓金刚烷氯化物

cis-1-(3-chloroallyl)-3,5,7-triaza-1-azoniaadamantane chloride; Dowicil 150

Benzalkonium chloride is an antimicrobial agent that is used as a preservative in many products. It is also used for the treatment of dermatitis, although it can cause allergic reactions. Benzalkonium chloride has been shown to inhibit the growth of bacteria and fungi by disrupting cell membranes and inhibiting protein synthesis. Benzalkonium chloride has been shown to be safe for use in humans with a LD50 of greater than 5g/kg, but can cause adverse effects in animals such as formaldehyde-induced hemolytic anemia, statistically significant decreases in red blood cell count, and increased neutrophil counts.

Title: Quaternium-15

CAS Registry Number: 4080-31-3

CAS Name: 1-(3-Chloro-2-propenyl)-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane chloride

Additional Names: 1-(3-chloroallyl)-3,5,7-triaza-1-azoniaadamantane chloride; N-(3-chloroallyl)hexaminium chloride; CTAC

Trademarks: Dowicil 75 (Dow)

Molecular Formula: C9H16Cl2N4

Molecular Weight: 251.16

Percent Composition: C 43.04%, H 6.42%, Cl 28.23%, N 22.31%

Literature References: Microbiocide. Prepn and antibacterial activity: C. R. Scott, P. A. Wolf, Appl. Microbiol. 10, 211 (1962). Cosmetic ingredient review: J. Am. Coll. Toxicol. 5, 61-101 (1986).

Properties: Cream colored powder with pungent odor. Dec above 60°. Soly at 25° (g/100 g): mineral oil <0.1, isopropanol <0.1, ethanol 2.4, methanol 20.8, glycerine 12.6, propylene glycol 18.7, water 127.2. LD50 (as 50% aq soln) in female rats, rabbits (mg/kg): 1552, 78.5 orally; in female rabbits (mg/kg): 565 dermally (cosmetic ingredient review). Keep dry and cool.

Toxicity data: LD50 (as 50% aq soln) in female rats, rabbits (mg/kg): 1552, 78.5 orally; in female rabbits (mg/kg): 565 dermally (cosmetic ingredient review)

Derivative Type: cis-Form

CAS Registry Number: 51229-78-8

Trademarks: Dowicil 200 (Dow); CoSept 200 (RDT HallStar)

Properties: Off-white powder with slight amine odor. Bulk density (25°): 0.44 g/cc. Vapor pressure (25°): 1´10-9 mm Hg. Miscible with water. Flammable, keep dry and cool.

Use: Preservative in cosmetics, hair care products, soaps, adhesives.

CAS Number	51229-78-8
Product Name	cis-1-(3-Chloroallyl)-3,5,7-triaza-1-azoniaadamantane chloride
IUPAC Name	1-[(Z)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;chloride
Molecular Formula	C9H16Cl2N4
Molecular Weight	251.16 g/mol
InChI	InChI=1S/C9H16ClN4.ClH/c10-2-1-3-14-7-11-4-12(8-14)6-13(5-11)9-14;/h1-2H,3-9H2;1H/q+1;/p-1/b2-1-;
InChI Key	UKHVLWKBNNSRRR-ODZAUARKSA-M
SMILES	C1N2CN3CN1C[N+](C2)(C3)CC=CCl.[Cl-]
Solubility	greater than 100 mg/mL at 72° F (NTP, 1992) Solubility at 25 °C (g/100 g): water 127.2 Solubility at 25 °C (g/100 g): mineral oil <0.1, isopropanol <0.1, ethanol 2.4, methanol 20.8, glycerine 12.6, propylene glycol 18.7 In organic solvents at 25 °C, g/100 g: methanol = 20.8, propylene glycol = 18.7, glycerine = 12.6, ethanol = 2.04, isopropanol = <0.1, mineral oil = <0.1 Soluble in water and methanol; almost insoluble in acetone In water, 127.2 g/100 g water @ 25 °C
Synonyms	1-[(2Z)-3-Chloro-2-propen-1-yl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane Chloride; (Z)-1-(3-chloro-2-propenyl)-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane Chloride; 1-[(2Z)-3-Chloro-2-propenyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]dec
Canonical SMILES	C1N2CN3CN1C[N+](C2)(C3)CC=CCl.[Cl-]
Isomeric SMILES	C1N2CN3CN1C[N+](C2)(C3)C/C=C\Cl.[Cl-]