benzyltrimethylazanium oxidanide

• ChemBase ID: 69355
• Molecular Formular: C10H17NO
• Molecular Mass: 167.24808
• Monoisotopic Mass: 167.13101417
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 100-85-6
• EC Number: 202-895-5
• MDL Number: MFCD00008281
• Beilstein Number: 3917256
• PubChem SID: 24848439; 24854772; 162035081; 24891693; 24848438
• PubChem CID: 66854
• Chemspider ID: 60218
• Wikipedia Title: Benzyltrimethylammonium_hydroxide

CALCULATED PROPERTIES

• 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 cm^3
• Polarizability: 19.203337 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Miscible in water
• Apperance: Liquid; Liquid, clear, slightly yellow
• Boiling Point: 65°C
• Flash Point: 11 °C (closed cup and DIN 51755); 11 °C; 15°C(59°F); 51.8 °F
• Auto Ignition Point: 464 °C
• Density: 0.92 g/mL at 25 °C; 0.920; 0.95 g/ml; 0.95 g/mL; 1.059 g/ml; 1.059 g/mL at 25 °C
• Refractive Index: 1.4250; n20/D 1.43

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Air Sensitive; IRRITANT
• RTECS: BO8575000
• European Hazard Symbols: Corrosive (C); Flammable (F); Toxic (T)
• UN Number: 1760; 2924; 3267; UN2924; UN3267
• German water hazard class: 3
• Hazard Class: 3; 8
• Packing Group: 2; II
• Australian Hazchem: 2X; 3WE
• Risk Statements: 11-23/24/25-34-39/23/24/25; 34; R:11-34-39/23/24/25; R:34
• Safety Statements: 16-26-36/37/39-45; 20-26-36/37/39-45; 26-36/37/39-45; 7-16-36/37-45; S:16-26-46-36/37/39; S:26-46-36/37/39
• EU Classification: C9; FC
• EU Hazard Identification Number: 8A; 8B
• Emergency Response Guidebook(ERG) Number: 132; 154
• TSCA Listed: false; 是
• GHS Pictograms: GHS02; GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H224-H300-H310-H330-H370-H314-H318; H225-H301 + H311 + H331-H314-H370; H314; H314-H318
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P305 + P351 + P338-P310; P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501A; P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US); Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2924 3/PG 2; UN 3267 8/PG 2

Product Information

• Purity: 20% w/w aq. soln.; 40% w/w in methanol; 95%; 95+%
• Concentration: ~40% in H2O; ~40% in methanol; 40 wt. % in H2O; 40 wt. % in methanol
• Grade: technical
• Impurities: ~5% water; ≤3% halides (as chloride)
• Antion Traces: carbonate (CO32-): ≤4000 mg/kg; sulfate (SO42-): ≤1000 mg/kg
• Linear Formula: C6H5CH2N(OH)(CH3)3

DETAILS

MP Biomedicals - 02150458

40% aqueous
1 liter = 1.07 kg
Phase-transfer catalyst

MP Biomedicals - 02150457

40% in methanol
1 liter = 0.93 kg
Phase-transfer catalyst

Sigma Aldrich - B32602

Packaging
5, 100, 500 mL in poly bottle

Sigma Aldrich - 246034

Packaging
100, 500 g in poly bottle

Sigma Aldrich - 13990

法律信息
Triton 商标 The Dow Chemical Company or an affiliated company of Dow

Sigma Aldrich - 13991

法律信息
Triton 商标 The Dow Chemical Company or an affiliated company of Dow

REFERENCES

• 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.