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100-85-6 molecular structure
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benzyltrimethylazanium oxidanide

ChemBase ID: 69355
Molecular Formular: C10H17NO
Molecular Mass: 167.24808
Monoisotopic Mass: 167.13101417
SMILES and InChIs

SMILES:
[N+](C)(C)(C)Cc1ccccc1.[OH-]
Canonical SMILES:
C[N+](Cc1ccccc1)(C)C.[OH-]
InChI:
InChI=1S/C10H16N.H2O/c1-11(2,3)9-10-7-5-4-6-8-10;/h4-8H,9H2,1-3H3;1H2/q+1;/p-1
InChIKey:
NDKBVBUGCNGSJJ-UHFFFAOYSA-M

Cite this record

CBID:69355 http://www.chembase.cn/molecule-69355.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyltrimethylazanium oxidanide
benzyltrimethylazanium hydroxide
IUPAC Traditional name
benzyltrimethylazanium OH-
benzyltrimethylazanium oxidanide
benzyltrimethylazanium hydroxide
Synonyms
Triton™ B
Benzyltrimethylammonium hydroxide solution
N,N,N-Trimethylbenzenemethanamimium hydroxide
Triton B
BENZYLTRIMETHYLAMMONIUM HYDROXIDE
Trimethylbenzylammonium hydroxidB
N,N,N-Trimethyl-1-phenylmethanaminium hydroxide
Benzyl trimethylammonium hydroxide
Benzyltrimethylammonium hydroxide
苄基三甲基氢氧化铵 溶液
苄基三甲基氢氧化铵
CAS Number
100-85-6
EC Number
202-895-5
MDL Number
MFCD00008281
Beilstein Number
3917256
PubChem SID
24848439
24848438
24854772
24891693
162035081
PubChem CID
66854
Chemspider ID
60218
Wikipedia Title
Benzyltrimethylammonium_hydroxide

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.822325  H Acceptors
H Donor LogD (pH = 5.5) -2.247694 
LogD (pH = 7.4) -2.247694  Log P -2.247694 
Molar Refractivity 60.5143 cm3 Polarizability 19.203337 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
Miscible in water expand Show data source
Apperance
Liquid expand Show data source
Liquid, clear, slightly yellow expand Show data source
Boiling Point
65°C expand Show data source
Flash Point
11 °C (closed cup and DIN 51755) expand Show data source
11 °C expand Show data source
15°C(59°F) expand Show data source
51.8 °F expand Show data source
Auto Ignition Point
464 °C expand Show data source
Density
0.92 g/mL at 25 °C expand Show data source
0.920 expand Show data source
0.95 g/ml expand Show data source
0.95 g/mL expand Show data source
1.059 g/ml expand Show data source
1.059 g/mL at 25 °C expand Show data source
Refractive Index
1.4250 expand Show data source
n20/D 1.43 expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
RTECS
BO8575000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Flammable Flammable (F) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
1760 expand Show data source
2924 expand Show data source
3267 expand Show data source
UN2924 expand Show data source
UN3267 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
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
3 expand Show data source
8 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Australian Hazchem
2X expand Show data source
3WE expand Show data source
Risk Statements
11-23/24/25-34-39/23/24/25 expand Show data source
34 expand Show data source
R:11-34-39/23/24/25 expand Show data source
R:34 expand Show data source
Safety Statements
16-26-36/37/39-45 expand Show data source
20-26-36/37/39-45 expand Show data source
26-36/37/39-45 expand Show data source
7-16-36/37-45 expand Show data source
S:16-26-46-36/37/39 expand Show data source
S:26-46-36/37/39 expand Show data source
EU Classification
C9 expand Show data source
FC expand Show data source
EU Hazard Identification Number
8A expand Show data source
8B expand Show data source
Emergency Response Guidebook(ERG) Number
132 expand Show data source
154 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H224-H300-H310-H330-H370-H314-H318 expand Show data source
H225-H301 + H311 + H331-H314-H370 expand Show data source
H314 expand Show data source
H314-H318 expand Show data source
GHS Precautionary statements
P210-P260-P280-P301 + P310-P305 + P351 + P338-P310 expand Show data source
P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501A expand Show data source
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US) expand Show data source
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2924 3/PG 2 expand Show data source
UN 3267 8/PG 2 expand Show data source
Purity
20% w/w aq. soln. expand Show data source
40% w/w in methanol expand Show data source
95% expand Show data source
95+% expand Show data source
Concentration
~40% in H2O expand Show data source
~40% in methanol expand Show data source
40 wt. % in H2O expand Show data source
40 wt. % in methanol expand Show data source
Grade
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Impurities
~5% water expand Show data source
≤3% halides (as chloride) expand Show data source
Antion Traces
carbonate (CO32-): ≤4000 mg/kg expand Show data source
sulfate (SO42-): ≤1000 mg/kg expand Show data source
Linear Formula
C6H5CH2N(OH)(CH3)3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02150458 external link
40% aqueous
1 liter = 1.07 kg
Phase-transfer catalyst
MP Biomedicals - 02150457 external link
40% in methanol
1 liter = 0.93 kg
Phase-transfer catalyst
Sigma Aldrich - B32602 external link
Packaging
5, 100, 500 mL in poly bottle
Sigma Aldrich - 246034 external link
Packaging
100, 500 g in poly bottle
Sigma Aldrich - 13990 external link
法律信息
Triton 商标 The Dow Chemical Company or an affiliated company of Dow
Sigma Aldrich - 13991 external link
法律信息
Triton 商标 The Dow Chemical Company or an affiliated company of Dow

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Useful base catalyst or reagent for many reactions. For use in the Michael addition of nitro-compounds to ɑ?-unsaturated esters, see: Org. Synth. Coll., 4, 652 (1963). For C-methylation of 2-Methylcyclohexane-1,3-dione, A11218, see: Org. Synth. Coll., 8, 312 (1993).
  • • Triton. is a registered trademark of Rohm and Haas Co.
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PATENTS

PATENTS

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INTERNET

INTERNET

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