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8001-54-5

Basic Information
CAS No.: 8001-54-5
Name: Quaternary ammonium compounds, alkylbenzyldimethyl, chlorides
Molecular Structure:
Molecular Structure of 8001-54-5 (Quaternary ammonium compounds, alkylbenzyldimethyl, chlorides)
Formula: Unspecified
Molecular Weight: 368.03900
Synonyms: C23H42ClN
EINECS: 264-151-6
Density: 0.98 g/cm3
Melting Point: N/A
Boiling Point: >100°C/760mmHg
Flash Point: N/A
Solubility: N/A
Appearance: white or light yellow/grey solid, or colourless aqueous solution
Hazard Symbols: CorrosiveC,DangerousN
Risk Codes: 21/22-34-50
Safety: 36/37/39-45-61
Transport Information: UN 3261 8/PG 3
PSA: 0.00000
LogP: 3.96810
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Specification

Benzalkonium chloride, also known as alkyldimethylbenzylammonium chloride and ADBAC, is a cationic surface-acting agent belonging to the quaternary ammonium group. With the CAS NO.8001-54-5, Benzalkonium chloride is readily soluble in ethanol and acetone. Although dissolution in water is slow, aqueous solutions are easier to handle and are preferred.

Physical properties about Benzalkonium chloride are: (1)ACD/LogP: 1.692; (2)ACD/LogD (pH 5.5): 1.69; (3)ACD/LogD (pH 7.4): 1.69; (4)ACD/BCF (pH 5.5): 11.37; (5)ACD/BCF (pH 7.4): 11.37; (6)ACD/KOC (pH 5.5): 198.29; (7)ACD/KOC (pH 7.4): 198.29; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 13; 

Preparation of Benzalkonium chloride: Put 213 kg Dimethyl dodecylamine into the reactor and then raise the temperature and start to mix. When the temperature is below 40。C , put 107 kg into the Benzyl chloride by batches. It is heated for 3 ~ 4 h at 50 。C. When it is cooled to about 80 。C, obtaining Benzalkonium chloride.

Uses of Benzalkonium chloride: Benzalkonium chloride is used as an alternative to alcohol in hand sanitizers. It seems to have a gentler, non-drying effect than alcohol, while killing germs and bacteria. As a disinfectant it can be used to clean cuts, scrapes and minor burns. If you have broken skin, even a popped pimple, it helps prevent infection.

When you are using this chemical, please be cautious about it as the following:
1. Wear suitable protective clothing, gloves and eye/face protection;
2. In case of accident or if you feel unwell, seek medical advice immediately (show label where possible);
3. Avoid release to the environment. Refer to special instructions safety data sheet;

You can still convert the following datas into molecular structure:
(1)SMILES:[Cl-].c1ccccc1C[N+](C)(CCCCCCCCCCCC)C;
(2)Std. InChI:InChI=1S/C21H38N.ClH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1H/q+1;/p-1;
(3)Std. InChIKey:JBIROUFYLSSYDX-UHFFFAOYSA-M;

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous 64mg/kg (64mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Kiso to Rinsho. Clinical Report. Vol. 4, Pg. 219, 1970.
rat LD50 intraperitoneal 14500ug/kg (14.5mg/kg) BEHAVIORAL: ATAXIA

GASTROINTESTINAL: ULCERATION OR BLEEDING FROM SMALL INTESTINE

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Kiso to Rinsho. Clinical Report. Vol. 4, Pg. 219, 1970.
rat LD50 intravenous 13900ug/kg (13.9mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Kiso to Rinsho. Clinical Report. Vol. 4, Pg. 219, 1970.
rat LD50 oral 240mg/kg (240mg/kg) GASTROINTESTINAL: NAUSEA OR VOMITING

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Kiso to Rinsho. Clinical Report. Vol. 4, Pg. 219, 1970.
rat LD50 subcutaneous 400mg/kg (400mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Kiso to Rinsho. Clinical Report. Vol. 4, Pg. 219, 1970.
women TDLo oral 266mg/kg (266mg/kg) BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS"

GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"

GASTROINTESTINAL: CHANGE IN STRUCTURE OR FUNCTION OF ESOPHAGUS
Human Toxicology. Vol. 7, Pg. 191, 1988.

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