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CAS No.: | 528882-16-8 |
---|---|
Name: | 3-(N-Tert-butoxycarbonyl-N-methylamino)aniline |
Article Data: | 11 |
Molecular Structure: | |
Formula: | C12H18N2O2 |
Molecular Weight: | 222.287 |
Synonyms: | Tert-butyl (3-aminophenyl)methylcarbamate; |
Density: | 1.116 g/cm3 |
Boiling Point: | 347.824 °C at 760 mmHg |
Flash Point: | 164.158 °C |
PSA: | 55.56000 |
LogP: | 3.22130 |
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The 3-(N-Tert-butoxycarbonyl-N-methylamino)aniline, with the CAS registry number 528882-16-8, is also known as Tert-butyl (3-aminophenyl)methylcarbamate. This chemical's molecular formula is C12H18N2O2 and molecular weight is 222.2835.
Physical properties about 3-(N-Tert-butoxycarbonyl-N-methylamino)aniline are: (1)ACD/LogP: 0.87; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 19; (6)ACD/BCF (pH 7.4): 21; (7)ACD/KOC (pH 5.5): 282; (8)ACD/KOC (pH 7.4): 304; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 55.56 Å2; (13)Index of Refraction: 1.567; (14)Molar Refractivity: 65.075 cm3; (15)Molar Volume: 199.262 cm3; (16)Surface Tension: 44.308 dyne/cm; (17)Density: 1.116 g/cm3; (18)Flash Point: 164.158 °C; (19)Enthalpy of Vaporization: 59.214 kJ/mol; (20)Boiling Point: 347.824 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)(C)C)N(c1cccc(N)c1)C
(2) InChI: InChI=1/C12H18N2O2/c1-12(2,3)16-11(15)14(4)10-7-5-6-9(13)8-10/h5-8H,13H2,1-4H3
(3) InChIKey: QCTXBRCQBZFXDX-UHFFFAOYAR