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| CAS No.: | 70490-99-2 |
|---|---|
| Name: | N-(alpha-acetoxybenzyl)-N-benzylnitrosamine |
| Molecular Structure: | |
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| Formula: | C16H16 N2 O3 |
| Molecular Weight: | 284.34 |
| Synonyms: | Benzenemethanol,a-[nitroso(phenylmethyl)amino]-,acetate (ester) (9CI); NSC 321795 |
| Density: | 1.14g/cm3 |
| Boiling Point: | 468.4°C at 760 mmHg |
| Flash Point: | 237.1°C |
| Safety: | Mutation data reported. When heated to decomposition it emits toxic fumes of NOx. See also NITROSAMINES and ESTERS. |
| PSA: | 58.97000 |
| LogP: | 3.43190 |
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Chemistry
Molecule structure of N-(alpha-Acetoxybenzyl)-N-benzylnitrosamine (CAS NO.70490-99-2):
IUPAC Name: [[Benzyl(nitroso)amino]-phenylmethyl] acetate
Molecular Weight: 284.30984 g/mol
Molecular Formula: C16H16N2O3
Density: 1.14 g/cm3
Boiling Point: 468.4 °C at 760 mmHg
Flash Point: 237.1 °C
Index of Refraction: 1.565
Molar Refractivity: 81.1 cm3
Molar Volume: 248.8 cm3
Polarizability: 32.15×10-24 cm3
Surface Tension: 43.5 dyne/cm
Enthalpy of Vaporization: 73.05 kJ/mol
Vapour Pressure: 6.02E-09 mmHg at 25 °C
XLogP3-AA: 3.2
H-Bond Acceptor: 5
Rotatable Bond Count: 6
Exact Mass: 284.116092
MonoIsotopic Mass: 284.116092
Topological Polar Surface Area: 59
Heavy Atom Count: 21
Complexity: 336
Canonical SMILES: CC(=O)OC(C1=CC=CC=C1)N(CC2=CC=CC=C2)N=O
InChI: InChI=1S/C16H16N2O3/c1-13(19)21-16(15-10-6-3-7-11-15)18(17-20)12-14-8-4-2-5-9-14/h2-11,16H,12H2,1H3
InChIKey: IMXQCEKDOLZHNU-UHFFFAOYSA-N
Toxicity Data With Reference
| 1. | mmo-sat 100 nmol/plate | CALEDQ Cancer Letters (Shannon, Ireland). 6 (1979),83. | ||
| 2. | msc-ham:lng 10 µmol/L | GANNA2 Gann. Japanese Journal of Cancer Research. 73 (1982),517. |
Safety Profile
Mutation data reported. When heated to decomposition it emits toxic fumes of NOx. See also NITROSAMINES and ESTERS.
Specification
N-(alpha-Acetoxybenzyl)-N-benzylnitrosamine (CAS NO.70490-99-2) is also named as Benzenemethanol, alpha-(nitroso(phenylmethyl)amino)-, acetate (ester) ; Dibenzylamine, alpha-acetoxy-N-nitroso- N-Benzyl-N-(alpha-acetoxybenzyl)nitrosamine ; alpha-(Benzylnitrosamino)benzyl alcohol acetate (ester) ; alpha-Acetoxy-N-nitrosodibenzylamine ; Benzyl alcohol, alpha-(benzylnitrosamino)-, acetate (ester) . N-(alpha-Acetoxybenzyl)-N-benzylnitrosamine (CAS NO.70490-99-2) is toxic. It is flammable. It will produce toxic nitrogen oxide fumes by heat. So the storage environment should be ventilate, low-temperature and dry.