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358731-12-1

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Basic Information
CAS No.: 358731-12-1
Name: N,N-DI(ETHYL-2,2,2-D3)ANILINE
Molecular Structure:
Molecular Structure of 358731-12-1 (N,N-DI(ETHYL-2,2,2-D3)ANILINE)
Formula: C10H9D6N
Molecular Weight: 155.27
Synonyms: N,N-Bis[(2,2,2-2H3)ethyl]aniline;N,N-Di(ethyl-2,2,2-d3)aniline;Benzenamine,N,N-di(ethyl-2,2,2-d3)- (9CI);
Density: 0.968 g/cm3
Boiling Point: 213.531 °C at 760 mmHg
Flash Point: 97.778 °C
PSA: 3.24000
LogP: 2.53280
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Specification

The Benzenamine,N,N-di(ethyl-2,2,2-d3)-, with the CAS registry number 358731-12-1, is also known as N,N-Di(ethyl-2,2,2-d3)aniline. This chemical's molecular formula is C10H9D6N and molecular weight is 155.27. What's more, its systematic name is N,N-Bis[(2,2,2-2H3)ethyl]aniline.

Physical properties of Benzenamine,N,N-di(ethyl-2,2,2-d3)- are: (1)ACD/LogP: 3.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.961; (4)ACD/LogD (pH 7.4): 3.078; (5)ACD/BCF (pH 5.5): 9.422 ; (6)ACD/BCF (pH 7.4): 123.267; (7)ACD/KOC (pH 5.5): 79.39; (8)ACD/KOC (pH 7.4): 1038.698; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 3.24 Å2; (13)Index of Refraction: 1.533; (14)Molar Refractivity: 49.832 cm3; (15)Molar Volume: 160.438 cm3; (16)Polarizability: 19.755×10-24cm3; (17)Surface Tension: 34.513 dyne/cm; (18)Density: 0.968 g/cm3; (19)Flash Point: 97.778 °C; (20)Enthalpy of Vaporization: 44.985 kJ/mol; (21)Boiling Point: 213.531 °C at 760 mmHg; (22)Vapour Pressure: 0.163 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [2H]C([2H])([2H])CN(CC([2H])([2H])[2H])c1ccccc1
(2)InChI: InChI=1S/C10H15N/c1-3-11(4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3/i1D3,2D3
(3)InChIKey: GGSUCNLOZRCGPQ-WFGJKAKNSA-N