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138-24-9 molecular structure
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N,N,N-trimethylanilinium chloride

ChemBase ID: 70407
Molecular Formular: C9H14ClN
Molecular Mass: 171.66716
Monoisotopic Mass: 171.08147713
SMILES and InChIs

SMILES:
c1(ccccc1)[N+](C)(C)C.[Cl-]
Canonical SMILES:
C[N+](c1ccccc1)(C)C.[Cl-]
InChI:
InChI=1S/C9H14N.ClH/c1-10(2,3)9-7-5-4-6-8-9;/h4-8H,1-3H3;1H/q+1;/p-1
InChIKey:
MQAYPFVXSPHGJM-UHFFFAOYSA-M

Cite this record

CBID:70407 http://www.chembase.cn/molecule-70407.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,N,N-trimethylanilinium chloride
IUPAC Traditional name
N,N,N-trimethylanilinium chloride
tetrabutylammonium tribromide chloride
Synonyms
N,N,N-Trimethylbenzenaminium chloride
PHENYLTRIMETHYLAMMONIUM CHLORIDE
Phenyltrimethylammonium chloride
Trimethylphenylammonium chloride
N,N,N-Trimethylanilinium chloride
Trimethylphenylammonium chloride
Phenyltrimethylammonium chloride
三甲基苯基氯化铵
苯基三甲基氯化铵
CAS Number
138-24-9
EC Number
205-319-0
MDL Number
MFCD00011790
Beilstein Number
3572527
PubChem SID
162036126
24851895
PubChem CID
67309

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.96705  LogD (pH = 7.4) -1.96705 
Log P -1.96705  Molar Refractivity 55.6793 cm3
Polarizability 17.334887 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble0.1 g/mL, clear expand Show data source
Melting Point
246-248 °C (dec.)(lit.) expand Show data source
ca 236°C subl. expand Show data source
Storage Warning
Hygroscopic expand Show data source
IRRITANT expand Show data source
RTECS
BT2190000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
UN2811 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
1 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
24/25 expand Show data source
R:24/25 expand Show data source
Safety Statements
25-39-45-53 expand Show data source
53-25-39-45 expand Show data source
S:25-39-45-53 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311 expand Show data source
GHS Precautionary statements
P280-P301 + P310-P312 expand Show data source
P280-P301+P310-P361-P302+P352-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
≥97.0% (AT) expand Show data source
≥98% expand Show data source
95+% expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
(CH3)3N(Cl)C6H5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05216640 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 199168 external link
Packaging
100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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