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CAS No.: | 10135-38-3 |
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Name: | 3,3,5,5-TETRAMETHYL-1-PYRROLINE N-OXIDE |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C8H15NO |
Molecular Weight: | 141.213 |
Synonyms: | 1-Pyrroline,3,3,5,5-tetramethyl-, 1-oxide (6CI,7CI,8CI);3,3,5,5-Tetramethyl-1-pyrroline1-oxide;NSC 78027;3, 3, 5, 5-Tetramethyl-pyrroline-N-oxide; |
Density: | 0.93 g/cm3 |
Melting Point: | 58-61 °C (lit.) |
Boiling Point: | 251 °C at 760 mmHg |
Flash Point: | 113.3 °C |
Appearance: | white to light yellow adhering crystalline chunks |
Safety: | 24/25 |
PSA: | 28.75000 |
LogP: | 1.73480 |
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The 2H-Pyrrole, 3, 4-dihydro-2, 2, 4, 4-tetramethyl-, 1-oxide, with the CAS registry number 10135-38-3, is also known as 3, 3, 5, 5-Tetramethyl-pyrroline-N-oxide. It belongs to the product categories of Analytical Chemistry; ESR Spectrometry; Spin Trapping Reagents; Building Blocks; Heterocyclic Building Blocks; Pyrrolines. This chemical's molecular formula is C8H15NO and molecular weight is 141.21. What's more, its IUPAC name is 2, 2, 4, 4-Tetramethyl-1-oxido-3H-pyrrol-1-ium. During using it, you should avoid contacting with skin and eyes.
Physical properties about 2H-Pyrrole, 3, 4-dihydro-2 , 2, 4, 4-tetramethyl-, 1-oxide are: (1)ACD/LogP: -0.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.11; (4)ACD/LogD (pH 7.4): -0.11; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 20.77; (8)ACD/KOC (pH 7.4): 20.79; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 23.24 Å2; (13)Index of Refraction: 1.475; (14)Molar Refractivity: 42.65 cm3; (15)Molar Volume: 151.4 cm3; (16)Polarizability: 16.91×10-24 cm3; (17)Surface Tension: 28.8 dyne/cm; (18)Density: 0.93 g/cm3; (19)Flash Point: 113.3 °C; (20)Enthalpy of Vaporization: 46.86 kJ/mol; (21)Boiling Point: 251 °C at 760 mmHg; (22)Vapour Pressure: 0.0332 mmHg at 25 °C.
Uses of 2H-Pyrrole, 3, 4-dihydro-2, 2, 4, 4-tetramethyl-: it is used to produce other chemicals. For example, it is used to produce 3, 3, 5, 5-Tetramethyl-pyrrolidin-2-one. The reaction needs reagent Chlorosulfonyl Isocyanate and solvent CH2Cl2. The reaction time is 0.5 hour with reaction temperature of -10 °C. The yield is about 40 %.
You can still convert the following datas into molecular structure:
(1) SMILES: [O-]\[N+]1=C\C(C)(C)CC1(C)C
(2) InChI: InChI=1/C8H15NO/c1-7(2)5-8(3,4)9(10)6-7/h6H,5H2,1-4H3
(3) InChIKey: GUQARRULARNYQZ-UHFFFAOYAV