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| CAS No.: | 17829-05-9 |
|---|---|
| Name: | N-NITROSODIMETHYL-D6-AMINE |
| Molecular Structure: | |
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|
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| Formula: | C2D6N2O |
| Molecular Weight: | 80.0348 |
| Synonyms: | Di(methyl-d3)amine,N-nitroso- (8CI);Dimethylnitrosamine-d6;N-Nitrosodimethylamine-d6;methan-d3-amine, N-(methyl-d3)-N-nitroso-; |
| Density: | 1.06 g/cm3 |
| Boiling Point: | 152 °C at 760 mmHg |
| Flash Point: | 36.1 °C |
| Hazard Symbols: |
 T+;  N
|
| Risk Codes: | 45-25-26-48/25-51/53 |
| Safety: | 53-45-61 |
| Transport Information: | UN 3382 6 |
| PSA: | 32.67000 |
| LogP: | 0.22940 |
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Specification
The Methan-d3-amine,N-(methyl-d3)-N-nitroso- (9CI), with the CAS registry number 17829-05-9, is also called N-(2H3)Methyl-N-nitroso(2H3)methanami
The characteristics of Methan-d3-amine,N-(methyl-d3)-N-nitroso- (9CI) are as followings: (1)ACD/LogP: -0.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.64; (4)ACD/LogD (pH 7.4): -0.64; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 10.7; (8)ACD/KOC (pH 7.4): 10.7; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 32.67 Å2; (13)Index of Refraction: 1.427; (14)Molar Refractivity: 19.24 cm3; (15)Molar Volume: 74.9 cm3; (16)Polarizability: 7.63×10-24cm3; (17)Surface Tension: 30.4 dyne/cm; (18)Density: 1.06 g/cm3; (19)Flash Point: 36.1 °C; (20)Enthalpy of Vaporization: 37.28 kJ/mol; (21)Boiling Point: 152 °C at 760 mmHg; (22)Vapour Pressure: 4.56 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [2H]C([2H])([2H])N(N=O)C([2H])([2H])[2H]
(2)InChI: InChI=1/C2H6N2O/c1-4(2)3-5/h1-2H3/i1D3,2D3
(3)InChIKey: UMFJAHHVKNCGLG-WFGJKAKNEV