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| CAS No.: | 13256-11-6 |
|---|---|
| Name: | nitrosomethyl-(2-phenylethyl)amine |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C9H12 N2 O |
| Molecular Weight: | 164.207 |
| Synonyms: | Phenethylamine,N-methyl-N-nitroso- (7CI,8CI); Methylphenylethylnitrosamine;N-Nitroso-N-methyl-2-phenylethylamine; N-methyl-N-nitrosobenzeneethanamine |
| Density: | 1.02g/cm3 |
| Boiling Point: | 313.3°Cat760mmHg |
| Flash Point: | 143.3°C |
| Safety: | Poison by ingestion. Questionable carcinogen with experimental carcinogenic and tumorigenic data. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx. See also NITROSAMINES. |
| PSA: | 32.67000 |
| LogP: | 1.84230 |
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Chemistry
Molecule structure of Methyl-phenylethyl-nitrosamine (CAS NO.13256-11-6):
IUPAC Name: N-Methyl-N-phenethylnitrous amide
Molecular Weight: 164.20438 g/mol
Molecular Formula: C9H12N2O
Density: 1.02 g/cm3
Boiling Point: 313.3 °C at 760 mmHg
Flash Point: 143.3 °C
Index of Refraction: 1.523
Molar Refractivity: 49.14 cm3
Molar Volume: 160.7 cm3
Polarizability: 19.48×10-24 cm3
Surface Tension: 37.9 dyne/cm
Enthalpy of Vaporization: 53.23 kJ/mol
Vapour Pressure: 0.00092 mmHg at 25 °C
XLogP3-AA: 2.1
H-Bond Acceptor: 3
Rotatable Bond Count: 3
Exact Mass: 164.094963
MonoIsotopic Mass: 164.094963
Topological Polar Surface Area: 32.7
Heavy Atom Count: 12
Complexity: 133
Canonical SMILES: CN(CCC1=CC=CC=C1)N=O
InChI: InChI=1S/C9H12N2O/c1-11(10-12)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKey of Methyl-phenylethyl-nitrosamine (CAS NO.13256-11-6): AVESHLVLHJKUKQ-UHFFFAOYSA-N
Toxicity Data With Reference
| 1. | mma-sat 10 µg/plate | MUREAV Mutation Research. 66 (1979),1. | ||
| 2. | orl-rat LD50:48 mg/kg | ZEKBAI Zeitschrift fuer Krebsforschung. 69 (1967),103. |
Safety Profile
Poison by ingestion. Questionable carcinogen with experimental carcinogenic and tumorigenic data. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx. See also NITROSAMINES.
Specification
Methyl-phenylethyl-nitrosamine (CAS NO.13256-11-6) is also named as Nitrosomethyl-(2-phenylethyl)amine ; BRN 0640408 ; Methyl(2-phenylaethyl)nitrosamin ; Methyl(2-phenylaethyl)nitrosamin [German] ; N-Methyl-N-nitrosophenethylamine ; N-Nitroso-N-methyl-2-phenylethylamine ; Phenethylamine, N-methyl-N-nitroso- .