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Benzalkonium chloride(CAS No. 8001-54-5)

Benzalkonium chloride C21H38ClN (cas 8001-54-5) Molecular Structure

8001-54-5 Structure

Identification and Related Records

【Name】
Benzalkonium chloride
【CAS Registry number】
8001-54-5
【Synonyms】
Benzalkonium chloride (JP14/NF)
BTC
Germitol
Zephiran
Benzalkonium Chloride 80%
Benzalkonium?chloride(Parasterol)
BKC Benzalkonium Chloride
Alkyl-benzyl-dimethylammonium chloride
Dodecyl Dimethyl Benzyl ammonium Chloride(Benzalkonium Chloride,1227)
1227 Dodecyl Dimethyl Benzyl ammonium Chloride
Benzalkonium Chloride,1227)
ALKYL DIMETHYLBENZYL AMMONIUM CHLORIDE
TRITON K-60
ARQUAD DMMCB-75
AMMONYX
ALKYLDIMETHYL(PHENYLMETHYL)QUATERNARY AMMONIUM CHLORIDES
BIO-QUAT 50-24
CATAMINE AB
PHENEENE GERMICIDAL SOLUTION and TINCTURE
GARDIQUAT 1450
Benzalkonium chloride aq. sol'n.
Alkyl dimethyl benzyl ammonium chloride
benzyl dimethyl
Parasterol
Zephiran (TN)
Capitol
Zephiran chloride
Zephiral
ONYX BTC (ONYX OIL & CHEM CO)
VIKROL RQ
INTEXAN LB-50
QUATERNARY AMMONIUM COMPOUNDS, ALKYLBENZYLDIMETHYL, CHLORIDES
BAYCLEAN
NEO GERM-I-TOL
Benzalkonium Chloride,1227
Benzalkonium chloride(BKC)
DRAPOLENE
BARQUAT MB-50
Benzalkonium Chloride,1227 --Dodecyl Dimethyl Benzyl ammonium Chloride
Dodecyl Dimethyl Benzyl ammonium Chloride
【EINECS(EC#)】
264-151-6
【Molecular Formula】
C21H38ClN (Products with the same molecular formula)
【Molecular Weight】
283.88
【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
【Canonical SMILES】
CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]
【MOL File】
8001-54-5.mol

Chemical and Physical Properties

【Appearance】
Clear to light-straw colored liquid
【Density】
0.98
【Boiling Point】
>100°C/760mmHg
【Solubilities】
very soluble
【Stability】
Stable. Incompatible with strong oxidizing agents, moisture. Hygroscopic.
【Storage temp】
Solutions should be stored in distinctive bottles (never in soft drink bottles) in safe place.
【Computed Properties】
Molecular Weight:339.98612 [g/mol]
Molecular Formula:C21H38ClN
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:13
Exact Mass:339.269278
MonoIsotopic Mass:339.269278
Topological Polar Surface Area:0
Heavy Atom Count:23
Formal Charge:0
Complexity:240
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:2

Safety and Handling

【Hazard Codes】
C: Corrosive;N: Dangerous for the environment;
【Risk Statements】
21/22-34-50
【Safety Statements 】
36/37/39-45-61
【Safety】

Safety Information about?Benzalkonium chloride (CAS NO.8001-54-5):
Hazard Codes:?CorrosiveCDangerousN
Risk Statements: 21/22-34-50
R20/21: Harmful by inhalation and in contact with skin.?
R34: Causes burns.?
R50: Very toxic to aquatic organisms.
Safety Statements: 36/37/39-45-61
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.?
S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)?
S61: Avoid release to the environment. Refer to special instructions / safety data sheets.
RIDADR: UN 3261 8/PG 3
WGK Germany: 3
RTECS: BO3151000
F: 3-9
A human poison by ingestion. An experimental poison by ingestion, intraperitoneal, and intravenous routes. An experimental teratogen. Other experimental reproductive effects. A human skin and severe eye irritant. Mutation data reported. When heated to decomposition it emits very toxic fumes of NOx, NH3, and Cl?. See also CHLORIDES. An antimicrobial agent.


?

【Transport】
UN 3261 8/PG 3

Use and Manufacturing

【Usage】

Bactericide, fungicide.

Biomedical Effects and Toxicity

【Pharmacological Action】
- Substances used on humans and other animals that destroy harmful microorganisms or inhibit their activity. They are distinguished from DISINFECTANTS, which are used on inanimate objects.
- Substances used on inanimate objects that destroy harmful microorganisms or inhibit their activity. Disinfectants are classed as complete, destroying SPORES as well as vegetative forms of microorganisms, or incomplete, destroying only vegetative forms of the organisms. They are distinguished from ANTISEPTICS, which are local anti-infective agents used on humans and other animals. (From Hawley's Condensed Chemical Dictionary, 11th ed)

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Raw materials

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