Basic information
- CAS
63531-81-7- Standard SMILES
CC(=O)OCN(Cc1ccccc1)N=O- InChIKey
RTLKVTNEQXWYRN-UHFFFAOYSA-N- Molecular formula
- C10H12N2O3
- Average molar mass
- 208.21 g/mol
- Monoisotopic mass
- 208.08479225
Names & identifiers
- Preferred name
- Acetoxymethylbenzylnitrosamine
- IUPAC
- [benzyl(nitroso)amino]methyl acetate
- English name
- acetoxymethylbenzylnitrosamine
- Molecular formula
- C10H12N2O3
- Molecular weight
- 208.21
Names & synonyms
Acetoxymethylbenzylnitrosamine63531-81-7Benzenemethanamine, N-((acetyloxy)methyl)-N-nitroso-DTXSID80212942RefChem:109033DTXCID10135433N-nitroso-N-methyl-N-alpha-acetoxybenzylamine[benzyl(nitroso)amino]methyl acetateN-Acetoyloxymethyl-N-benzylnitrosamine(Benzyl(nitroso)amino)methyl acetateN-Benzyl-N-(acetoxymethyl)nitrosamineMethanol, nitrosobenzylamino-, acetate
Show more names
Methanol, 1-[nitroso(phenylmethyl)amino]-, 1-acetate
Benzylamine, N-acetoxymethyl-N-nitroso-BRN 2122212N-Nitroso-N-acetoxymethyl-N-benzylamine(Benzylnitrosamino)methanol acetate (ester)Methanol, (benzylnitrosamino)-, acetate (ester)
Database identifiers
- CAS
63531-81-7- PubChem CID
- 124995
- DTXSID
DTXSID80212942- Nikkaji
- J66.297F
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 59 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 215
Physicochemical properties
- Boiling point
- 373.7 · 373.7±35.0 °C(Predicted)
- Density
- 1.15 · 1.15±0.1 g/cm3(Predicted)
- pka
- -8.49 · -8.49±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…