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CAS No.: | 140-72-7 |
---|---|
Name: | 1-Hexadecylpyridinium bromide |
Article Data: | 11 |
Molecular Structure: | |
Formula: | C21H38BrN |
Molecular Weight: | 384.443 |
Synonyms: | Cetylpyridinium bromide;1-Cetylpyridinium bromide;Acetoquat CPB;Caswell No. 166;Cetapharm; |
EINECS: | 205-428-3 |
Melting Point: | 63-69 °C |
Solubility: | 5 g/L (20 °C ) in water |
Appearance: | white to cream coloured powder |
Hazard Symbols: | T+,Xi |
Risk Codes: | 22-26-36/37/38 |
Safety: | 22-26-36/37/39-45 |
PSA: | 3.88000 |
LogP: | 3.45940 |
Conditions | Yield |
---|---|
In ethanol for 40h; Reflux; | 99% |
In toluene at 20 - 110℃; for 25h; Inert atmosphere; | 92% |
In acetonitrile for 24h; Reflux; | 75% |
Conditions | Yield |
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With sodium bromide at 19.9℃; Equilibrium constant; var. temps.; |
Conditions | Yield |
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Stage #1: N-(phosphonemethyl)glycine With potassium hydroxide at 40℃; Stage #2: cetylpyridinium bromide In methanol at 20℃; for 0.5h; | 99% |
N1-(2,6-diisopropylphenyl)benzene-1,2-diamine
cetylpyridinium bromide
2-(dibenzo[b,d]furan-4-yl)-1-(2,6-diisopropylphenyl)-1H-benzo[d]imidazole
Conditions | Yield |
---|---|
In tetrahydrofuran; water | 94% |
cetylpyridinium bromide
ampicillin sodium salt
Conditions | Yield |
---|---|
In chloroform; water at 20℃; for 48h; | 92% |
cetylpyridinium bromide
4-chloro-3-nitro-chromen-2-one
Conditions | Yield |
---|---|
With sodium sulfide In ethanol at 18 - 20℃; for 1h; | 91% |
cetylpyridinium bromide
Conditions | Yield |
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With potassium peroxymonosulfate; sodium bromide In water for 0.5h; | 88% |
Conditions | Yield |
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In water |
cetylpyridinium bromide
Conditions | Yield |
---|---|
In water filtration, washing (distd. water), drying in vac.; |
Conditions | Yield |
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In water H3PMo12O40*nH2O in water added to soln. of C5H5N(C16H33)Br in water withstirring, stirred for 3 h; filtration, washing (distd. water), drying under vac.; |
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Reported in EPA TSCA Inventory.
The Cetylpyridinium bromide, with the CAS registry number 140-72-7 and EINECS registry number 205-428-3, has the systematic name of 1-hexadecylpyridinium bromide. And the molecular formula of this chemical is C21H38BrN. It is a kind of white to cream coloured powder, and belongs to the following product categories: Cationic Surfactants; Functional Materials; Heterocyclic Quarternary Ammonium Salts (Surfactants); Pyridinium Compounds; Surfactants. In addition, it is used as surface active agent and bactericide, emulsifying agent, and it is also used in pharmacy.
The physical properties of Cetylpyridinium bromide are as following: (1)ACD/LogP: 1.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.7; (4)ACD/LogD (pH 7.4): 1.7; (5)ACD/BCF (pH 5.5): 11.52; (6)ACD/BCF (pH 7.4): 11.52; (7)ACD/KOC (pH 5.5): 200.21; (8)ACD/KOC (pH 7.4): 200.21; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 3.88 Å2.
Preparation of Cetylpyridinium bromide: It can be prepared by refuxing Cetyl bromide and pyridine in the 110-120°C for 16-18 hours.
You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. It is harmful if swalllowed, and also very toxic by inhalation. Therefore, you had better take the following instructions: Do not breathe dust; Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: [Br-].[n+]1(ccccc1)CCCCCCCCCCCCCCCC
(2)InChI: InChI=1/C21H38N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H/q+1;/p-1
(3)InChIKey: DVBJBNKEBPCGSY-REWHXWOFAP
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | unreported | 126mg/kg (126mg/kg) | Pharmazie. Vol. 40, Pg. 273, 1985. | |
mouse | LDLo | intraperitoneal | 50mg/kg (50mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 21, Pg. 121, 1971. | |
rat | LD | skin | > 7200uL/kg (7.2mL/kg) | Khigiena i Zdraveopazvane. Hygiene and Sanitation. Vol. 22, Pg. 148, 1979. | |
rat | LD50 | oral | 475mg/kg (475mg/kg) | Khigiena i Zdraveopazvane. Hygiene and Sanitation. Vol. 22, Pg. 148, 1979. |