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CAS No.: | 3585-88-4 |
---|---|
Name: | N-TERT-BUTYL-ALPHA-(4-NITROPHENYL)NITRONE |
Article Data: | 13 |
Molecular Structure: | |
Formula: | C11H14N2O3 |
Molecular Weight: | 222.244 |
Synonyms: | Nitrone,N-tert-butyl-a-(p-nitrophenyl)-(6CI,7CI,8CI);2-Methyl-N-[(4-nitrophenyl)methylene]-2-propanamine N-oxide;N-tert-Butyl-a-(4-nitrophenyl)nitrone;N-tert-Butyl-a-(p-nitrophenyl)nitrone;NSC 376702;a-4-Nitrophenyl-N-tert-butylnitrone; |
Density: | 1.164 g/cm3 |
Melting Point: | 147-149 °C(lit.) |
Boiling Point: | 364.5 °C at 760 mmHg |
Flash Point: | 170.1 °C |
PSA: | 74.57000 |
LogP: | 3.36890 |
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The 2-Propanamine,2-methyl-N-[(4-nitrophenyl)methylene]-, N-oxide, with the CAS registry number 3585-88-4, has the systematic name of N-tert-butyl-N-[(1E)-(4-nitrophenyl)methylidene]amine oxide. And the molecular formula of the chemical is C11H14N2O3.
The characteristics of 2-Propanamine,2-methyl-N-[(4-nitrophenyl)methylene]-, N-oxide are as followings: (1)ACD/LogP: 1.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.4; (4)ACD/LogD (pH 7.4): 1.4; (5)ACD/BCF (pH 5.5): 6.82; (6)ACD/BCF (pH 7.4): 6.82; (7)ACD/KOC (pH 5.5): 137.59; (8)ACD/KOC (pH 7.4): 137.59; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 74.57 Å2; (13)Index of Refraction: 1.582; (14)Molar Refractivity: 63.75 cm3; (15)Molar Volume: 190.7 cm3; (16)Polarizability: 25.27×10-24cm3; (17)Surface Tension: 43.5 dyne/cm; (18)Density: 1.164 g/cm3; (19)Flash Point: 170.1 °C; (20)Enthalpy of Vaporization: 58.67 kJ/mol; (21)Boiling Point: 364.5 °C at 760 mmHg; (22)Vapour Pressure: 3.51E-05 mmHg at 25°C.
Uses of 2-Propanamine,2-methyl-N-[(4-nitrophenyl)methylene]-, N-oxide: It can react with O-Trimethylsilyl-O-ethyl-ketenacetal to produce 3t-(4-nitro-phenyl)-acrylic acid ethyl ester. This reaction will need reagent lanthanium trifluoromethanesulfonate, and the menstruum CH2Cl2. The reaction time is 8 hours with temperature of 20°C, and the yield is about 86%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=[N+]([O-])c1ccc(\C=[N+](\[O-])C(C)(C)C)cc1
(2)InChI: InChI=1/C11H14N2O3/c1-11(2,3)12(14)8-9-4-6-10(7-5-9)13(15)16/h4-8H,1-3H3/b12-8+
(3)InChIKey: PITQLPMGJWCDRA-XYOKQWHBBA