trimethyl[2-(prop-2-enoyloxy)ethyl]azanium chloride

• ChemBase ID: 151018
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: C[N+](C)(C)CCOC(=O)C=C.[Cl-]
• Canonical SMILES: C=CC(=O)OCC[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C8H16NO2.ClH/c1-5-8(10)11-7-6-9(2,3)4;/h5H,1,6-7H2,2-4H3;1H/q+1;/p-1
• InChIKey: FZGFBJMPSHGTRQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl[2-(prop-2-enoyloxy)ethyl]azanium chloride
• IUPAC Traditional name: trimethyl[2-(prop-2-enoyloxy)ethyl]azanium chloride
• Synonyms: 2-(Dimethylamino)ethyl acrylate, methyl chloride quaternary salt; [2-(Acryloyloxy)ethyl]trimethylammonium chloride solution; 氯化-N,N,N-三甲基-2-[(1-氧代-2-丙烯酰氧)基]-乙铵 季盐; 丙烯酰氧乙基三甲基氯化铵 溶液

Database IDs

• CAS Number: 44992-01-0
• MDL Number: MFCD00080485
• PubChem SID: 24872692; 162245177
• PubChem CID: 162071

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.2315173
• LogD (pH = 7.4): -3.2315173
• Log P: -3.2315173
• Molar Refractivity: 55.9932 cm^3
• Polarizability: 17.45408 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.132 g/mL at 25 °C
• Refractive Index: n20/D 1.478

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Concentration: 80 wt. % in H2O
• Contains: 800 ppm monomethyl ether hydroquinone as inhibitor
• Linear Formula: H2C=CHCO2CH2CH2N(CH3)3Cl

DETAILS

Sigma Aldrich - 496146

Packaging
200 mL in poly bottle