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Molecule
ID:89181
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₁₀H₁₆ClN
Molecular Mass
185.69374
Exact Mass
185.0971272
Charge
0
InChI
InChI=1S/C10H16N.ClH/c1-11(2,3)9-10-7-5-4-6-8-10;/h4-8H,9H2,1-3H3;1H/q+1;/p-1
InChIKey
KXHPPCXNWTUNSB-UHFFFAOYSA-M
Canonic Smiles
C[N+](Cc1ccccc1)(C)C.[Cl-]
Isomeric Smiles
[N+](Cc1ccccc1)(C)(C)C.[Cl-]
Calculated Properties
JChem
Acid pKa
18.822325
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
-2.247694
LogD (pH = 7.4)
-2.247694
Log P
-2.247694
Molar Refractivity
60.5143
Polarizability
19.203337
Polar Surface Area
0.0
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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General Information
Calculated Properties
•
RDKit
•
JChem
Data Source
•
Commercial Catalog
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Academic Data
Names and Identifiers
•
Synonyms
•
IUPAC Traditional name
•
IUPAC name
Registration numbers
Properties
Related Proteins
Molecular Spectra
Molecule Details
•
MP Biomedicals
•
Sigma Aldrich
References
•
PubChem Literature
•
From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Commercial Catalog
MP Biomedicals
02150455
02150456
05206653
Apollo Scientific
OR4668
Sigma Aldrich
228982
13980
13970
Alfa Aesar
A16759
B20760
Academic Data
PubChem
5963
Names and Identifiers
Synonyms
Benzyl trimethylammonium chloride
BENZYLTRIMETHYLAMMONIUM CHLORIDE
苄基三甲基氯化铵 溶液
Benzalkonium chloride
Benzyltrimethylammonium chloride solution
苯扎氯铵
Benzyltrimethylammonium chloride
三甲基苄基氯化铵
苄基三甲基氯化铵
Trimethyl Benzyl Ammonium Chloride
IUPAC Traditional name
benzyltrimethylazanium chloride
IUPAC name
benzyltrimethylazanium chloride
Registration numbers
CAS Number
56-93-9
63449-41-2
EC Number
200-300-3
264-151-6
PubChem CID
5963
PubChem SID
162076064
24848432
24853719
24848426
Beilstein Number
3917255
4062599
MDL Number
MFCD00011782
MFCD00145757
Merck Index
141059
Molecule Details
MP Biomedicals
02150456
50% aqueous
1 liter = 1.07 kg
Phase-transfer catalyst
02150455
Crystalline
05206653
MP Biomedicals Rare Chemical collection
Sigma Aldrich
228982
Packaging
1 kg in poly bottle
50, 250 g in poly bottle
13980
Packaging
1 L in glass bottle
References
PubChem Literature
No Data Available
Click here to submit data
Bioactivity
PubChem BioAssay
Registration numbers
•
CAS Number
•
EC Number
•
PubChem CID
•
PubChem SID
•
Beilstein Number
•
MDL Number
•
Merck Index
Properties
•
Product Information
•
Safety Information
•
Physical Property
Properties
Product Information
Certificate of Analysis
Download link
Source
Download link
Source
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Source
Purity
97%
Source
≥98.0% (AT)
Source
50% w/w aq. soln.
Source
C6H5CH2N(Cl)(CH3)3
Source
~60% in H2O
Source
technical
Source
purum
Source
Safety Information
Download link
Source
Download link
Source
Download link
Source
Download link
Source
Download link
Physical Property
<-50°C
Source
239 °C (dec.)(lit.)
Source
230-235 °C (dec.)
Source
ca 238°C dec.
Source
135°C
Source
1.07 g/ml
Source
1.072 g/mL at 20 °C
Source
Download link
Source
Emergency Response Guidebook(ERG) Number
154
Source
Safety Statements
S:
20
-
25
-
26
-
36/37/39
-
45
Source
26
Source
26
-
36/37
Source
36/37/39
-
45
-
61
Source
Risk Statements
R:
25
-
34
Source
22
-
36/38
Source
22
-
36/37/38
Source
21/22
-
34
-
50
Source
EU Hazard Identification Number
8B
Source
RTECS
BO8400000
Source
BO3151000
Source
European Hazard Symbols
Corrosive (C)
Source
Toxic (T)
Harmful (Xn)
Harmful (X)
Nature polluting (N)
Hazard Class
8
Source
6.1
Source
Packing Group
II
Source
3
Source
III
Source
Storage Condition
Room Temperature (15-30°C)
Source
Australian Hazchem
2XE
Source
UN Number
2922
Source
2811
Source
UN1760
Source
EU Classification
CT1
Source
RID/ADR
UN 2811 6.1/PG 3
Source
GHS Signal Word
Danger
Source
Warning
Source
German water hazard class
2
Source
GHS Precautionary statements
P301+P310
-
P305+P351+P338
Source
P305+P351+P338
Source
P261
-
P305+P351+P338
-
P302+P352
-
P321
-
P405
-P501A
Source
P260
-
P303+P361+P353
-
P305+P351+P338
-
P301+P330+P331
-
P405
-P501A
Source
GHS Pictograms
Acute toxicity (oral, dermal, inhalation), categories 1,2,3
Source
Acute toxicity (oral, dermal, inhalation), category 4
Skin irritation, category 2
Eye irritation, category 2
Skin sensitisation, category 1
Specific Target Organ Toxicity – Single exposure, category 3
Hazardous to the aquatic environment
Acute hazard, category1
Chronic hazard, categories 1,2
Corrosive to metals, category 1
Skin corrosion, categories 1A,1B,1C
Serious eye damage, category 1
GHS Hazard statements
H301
-
H315
-
H319
Source
H302
-
H315
-
H319
Source
H302
-
H315
-
H319
-
H335
Source
H314
-
H318
-
H400
-
H302
-
H312
Source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Source
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
Source
Storage Warning
Hygroscopic
Source
TSCA Listed
是
Source
Source
0.99
Source
Refractive Index
n20/D 1.470
Source
1.4440
Source
Flash Point
None
Source
Linear Formula
Concentration
Grade
MSDS Link
Melting Point
Boiling Point
Density
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Source
Source
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