N-nitroso(acetoxybenzyl)methylamine
Basic information
- CAS
53198-46-2- Standard SMILES
CC(=O)OC(c1ccccc1)N(C)N=O- InChIKey
SKQBMDZSCODYSQ-UHFFFAOYSA-N- Molecular formula
- C10H12N2O3
- Average molar mass
- 208.21 g/mol
- Monoisotopic mass
- 208.08479225
Names & identifiers
- Preferred name
- N-nitroso(acetoxybenzyl)methylamine
- IUPAC
- [[methyl(nitroso)amino]-phenylmethyl] acetate
- English name
- N-nitroso(acetoxybenzyl)methylamine
- Molecular formula
- C10H12N2O3
- Molecular weight
- 208.21
Names & synonyms
N-Nitroso(acetoxybenzyl)methylamine53198-46-2N-NABMARefChem:163951[[methyl(nitroso)amino]-phenylmethyl] acetateBRN 2457272N-Methyl-N-(alpha-acetoxybenzyl)nitrosamine[METHYL(NITROSO)AMINO](PHENYL)METHYL ACETATEalpha-Methylnitrosoaminobenzyl alcohol acetate (ester)DTXSID40967709Benzenemethanol, alpha-(methylnitrosoamino)-, acetate (ester)BENZYL ALCOHOL, alpha-METHYLNITROSOAMINO-, ACETATE (ester)
Show more names
α-(Methylnitrosoamino)benzyl alcohol acetateAcetic acid α-[methyl(nitroso)amino]benzyl esterBenzenemethanol, α-(methylnitrosoamino)-, 1-acetate
DB-298798
Database identifiers
- CAS
53198-46-2- PubChem CID
- 40637
- DTXSID
DTXSID40967709- Nikkaji
- J66.021C
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 59 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 227
Physicochemical properties
- Boiling point
- 347.41 °C · 347.41°C (rough estimate)
- Density
- 1.242 · 1.2420 (rough estimate)
- refractive index
- 1.483 · 1.4830 (estimate)
- pka
- -8.487 · -8.487±0.70(predicted)
- Toxicity
- 250 ng/plate · mma-sat 250 ng/plate CALEDQ 2,305,77
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- mma-sat 250 ng/plate CALEDQ 2,305,77
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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