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112-02-7 molecular structure
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hexadecyltrimethylazanium chloride

ChemBase ID: 107593
Molecular Formular: C19H42ClN
Molecular Mass: 319.99648
Monoisotopic Mass: 319.30057803
SMILES and InChIs

SMILES:
[Cl-].CCCCCCCCCCCCCCCC[N+](C)(C)C
Canonical SMILES:
CCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]
InChI:
InChI=1S/C19H42N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;1H/q+1;/p-1
InChIKey:
WOWHHFRSBJGXCM-UHFFFAOYSA-M

Cite this record

CBID:107593 http://www.chembase.cn/molecule-107593.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hexadecyltrimethylazanium chloride
IUPAC Traditional name
cetyl-trimethyl-ammonium chloride
Synonyms
Hexadecyltrimethylammonium chloride solution
Cetyltrimethylammonium chloride solution
Cetyltrimethylammonium chloride
Hexadecyltrimethylammonium chloride
(1-Hexadecyl)trimethylammonium chloride
CETYLTRIMETHYL AMMONIUM CHLORIDE, 50%
Cetrimonium chloride
Hexadecyltrimethylammonium chloride solution
十六烷基三甲基氯化铵 溶液
西曲氯铵 溶液
鲸蜡烷三甲基氯化铵
十六烷基三甲基氯化铵
(1-十六烷基)三甲基氯化铵
十六烷基三甲基氯化铵 溶液
CAS Number
112-02-7
EC Number
203-928-6
MDL Number
MFCD00011773
Beilstein Number
3657974
PubChem SID
162093738
24857608
24874363
24874355
PubChem CID
8154
CHEBI ID
53581
ATC CODE
R02AA17
D08AJ02
Chemspider ID
7862
Unique Ingredient Identifier
UC9PE95IBP
Wikipedia Title
Cetrimonium_chloride

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6865559  LogD (pH = 7.4) 2.6865559 
Log P 2.6865559  Molar Refractivity 104.9873 cm3
Polarizability 37.275402 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 15  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Melting Point
232-237 °C expand Show data source
234°C expand Show data source
Boiling Point
192°C expand Show data source
Density
0.968 expand Show data source
0.968 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.375(lit.) expand Show data source
n20/D 1.3778 expand Show data source
RTECS
ML9145000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
3077 expand Show data source
3082 expand Show data source
UN1759 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
9 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
22-34-50/53 expand Show data source
38-41-50 expand Show data source
R:10 expand Show data source
Safety Statements
26-36/37/39-45-57 expand Show data source
26-39-60-61 expand Show data source
26-39-61 expand Show data source
S:9-16-29 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H314-H318-H400-H410 expand Show data source
H315-H318-H400 expand Show data source
GHS Precautionary statements
P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P273-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
UN 3082 9/PG 3 expand Show data source
Purity
≥98.0% (NT) expand Show data source
96% expand Show data source
Concentration
~25% in H2O expand Show data source
25 wt. % in H2O expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Description
cationic expand Show data source
Linear Formula
CH3(CH2)15N(Cl)(CH3)3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05204275 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 52366 external link
Packaging
10, 50 g in glass bottle
Sigma Aldrich - 292737 external link
Packaging
25, 500 mL in glass bottle
Sigma Aldrich - 52372 external link
Other Notes
Preparation of the fairly stable permanganate salt which is a selective oxidizing agent1,2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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