CAS No.140-72-7,1-Hexadecylpyridinium bromide Suppliers

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Basic Information

Molecular Structure:
CAS No.:	140-72-7
Name:	1-Hexadecylpyridinium bromide
Article Data:	11

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

Synthetic route

: 110-86-1
pyridine

: 112-82-3
hexadecanyl bromide

: 140-72-7
cetylpyridinium bromide

Conditions

Conditions	Yield
In ethanol for 40h; Reflux;	99%
In toluene at 20 - 110℃; for 25h; Inert atmosphere;	92%
In acetonitrile for 24h; Reflux;	75%

: 4-(4-Dimethylamino-phenylazo)-benzenesulfonate1-hexadecyl-pyridinium;

A: 547-58-0
methyl orange

B: 140-72-7
cetylpyridinium bromide

Conditions

Conditions	Yield
With sodium bromide at 19.9℃; Equilibrium constant; var. temps.;

: 1071-83-6
N-(phosphonemethyl)glycine

: 140-72-7
cetylpyridinium bromide

: C21H38N(1+)*C3H7NO5P(1-)

Conditions

Conditions	Yield
Stage #1: N-(phosphonemethyl)glycine With potassium hydroxide at 40℃; Stage #2: cetylpyridinium bromide In methanol at 20℃; for 0.5h;	99%

: 1227099-72-0
N1-(2,6-diisopropylphenyl)benzene-1,2-diamine

: 140-72-7
cetylpyridinium bromide

: 1447716-80-4
2-(dibenzo[b,d]furan-4-yl)-1-(2,6-diisopropylphenyl)-1H-benzo[d]imidazole

Conditions

Conditions	Yield
In tetrahydrofuran; water	94%

: 140-72-7
cetylpyridinium bromide

: 69-52-3, 15497-42-4, 54579-43-0, 132437-57-1
ampicillin sodium salt

: (2S,5R,6R)-6-(R-2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate cetylpyridinium

Conditions

Conditions	Yield
In chloroform; water at 20℃; for 48h;	92%

: 140-72-7
cetylpyridinium bromide

: 38464-20-9
4-chloro-3-nitro-chromen-2-one

: 3-Nitro-2-oxo-2H-chromene-4-thiolate1-hexadecyl-pyridinium;

Conditions

Conditions	Yield
With sodium sulfide In ethanol at 18 - 20℃; for 1h;	91%

: 140-72-7
cetylpyridinium bromide

: cetylpyridinium tribromide

Conditions

Conditions	Yield
With potassium peroxymonosulfate; sodium bromide In water for 0.5h;	88%

: 140-72-7
cetylpyridinium bromide

: 90-05-1
2-methoxy-phenol

: 2C21H38N(1+)*C7H8O2*2Br(1-)

Conditions

Conditions	Yield
In water

: 12-molybdosilicic acid

: 140-72-7
cetylpyridinium bromide

: 4[C5H5N(CH2)15CH3](1+)*SiMo12O40(4-)=[C5H5N(CH2)15CH3]4SiMo12O40

Conditions

Conditions	Yield
In water filtration, washing (distd. water), drying in vac.;

: molybdophosphoric acid hydrate

: 140-72-7
cetylpyridinium bromide

: [π-C5H5N(+)(CH2)15CH3]3(PMo12O40)(3-)

Conditions

Conditions	Yield
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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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

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.

Cetylpyridinium bromide 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)	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.

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