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| CAS No.: | 67557-57-7 |
|---|---|
| Name: | [(~2~H_3_)methyl(nitroso)amino]methyl acetate |
| Molecular Structure: | |
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| Formula: | C4H5D3N2O3 |
| Molecular Weight: | 135.14 |
| Density: | 1.21g/cm3 |
| Boiling Point: | 238.6°Cat760mmHg |
| Flash Point: | 98.1°C |
| Safety: | Poison by ingestion. Questionable carcinogen with experimental tumorigenic data. When heated to decomposition it emits toxic fumes of NOx. See also ESTERS and NITROSAMINES. |
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Chemistry
Molecule structure of Methylnitrosaminomethyl-d3 ester acetic acid (CAS NO.67557-57-7) :
IUPAC Name: [nitroso(trideuteriomethyl)amino]methyl acetate
Molecular Weight :135.136405 g/mol
Molecular Formula: C4H8N2O3
Density: 1.21 g/cm3
Boiling Point: 238.6 °C at 760 mmHg
Flash Point: 98.1 °C
Index of Refraction: 1.462
Molar Refractivity: 30.7 cm3
Molar Volume: 111.5 cm3
Polarizability: 12.17*10-24 cm3
Surface Tension: 38.6 dyne/cm
Enthalpy of Vaporization: 47.55 kJ/mol
Vapour Pressure: 0.042 mmHg at 25 °C
XLogP3-AA: 0.2
H-Bond Acceptor: 5
Rotatable Bond Count: 3
Exact Mass: 135.072322
MonoIsotopic Mass: 135.072322
Topological Polar Surface Area: 59
Heavy Atom Count: 9
Complexity: 114
Isotope Atom Count: 3
Canonical SMILES: CC(=O)OCN(C)N=O
Isomeric SMILES: [2H]C([2H])([2H])N(COC(=O)C)N=O
InChI: InChI=1S/C4H8N2O3/c1-4(7)9-3-6(2)5-8/h3H2,1-2H3/i2D3
InChIKey of Methylnitrosaminomethyl-d3 ester acetic acid (CAS NO.67557-57-7) : WBXQXRXMGCOVHA-BMSJAHLVSA-N
Toxicity Data With Reference
| 1. | orl-rat LD50:120 mg/kg | ZKKOBW Zeitschrift fuer Krebsforschung und Klinische Onkologie. 91 (1978),317. |
Safety Profile
Poison by ingestion. Questionable carcinogen with experimental tumorigenic data. When heated to decomposition it emits toxic fumes of NOx. See also ESTERS and NITROSAMINES.
Specification
Methylnitrosaminomethyl-d3 ester acetic acid (CAS NO.67557-57-7) is also called Acetoxymethyltrideuteromethylnitrosamine ; BRN 5255090 ; Methylamine, 1-acetoxy-N-nitroso-N-trideuteromethyl- ; Nitroso-N-(1-acetoxymethyl)trideuteromethylamine ; Trideuteromethyl acetoxymethylnitrosamine ; Acetic acid, ethylnitrosaminomethyl-d3 ester .