N-methyl-N,4-dinitrosoaniline
Impurity reference standard
- CAS number
- 99-80-9
- InChIKey
- FMGUJLASXUBMOP-UHFFFAOYSA-N
- Molecular formula
- C7H7N3O2
- Molecular weight
- 165.15
- Exact mass
- 165.0538 Da
About N-methyl-N,4-dinitrosoaniline
N-methyl-N,4-dinitrosoaniline is supplied as an analytical reference standard. It is registered under CAS number 99-80-9.
The compound is characterised by its molecular formula C7H7N3O2 and a molecular weight of 165.15, with the two-dimensional structure shown above.
Computed from the structure, the compound has a monoisotopic mass of 165.0538 Da, a calculated LogP of 2.20, a topological polar surface area of 62.10 Ų. It presents 0 hydrogen-bond donors and 4 acceptors. These values are commonly used to anticipate chromatographic retention and to plan ionisation conditions during method development.
Each pack ships with a certificate of analysis together with the supporting analytical data — HNMR, MS and HPLC or GC traces — so the material can be released straight into your own QC workflow.
Available from stock in milligram to gram quantities; larger or custom synthesis requirements are quoted on request.
Calculated properties
Derived from the two-dimensional structure above using RDKit. Computed values describe the parent structure and are provided as a reference for method development — they are not measured data.
- LogP (Crippen)
- 2.20
- Topological polar surface area
- 62.10 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Rings
- 1
- Elemental composition
- C 50.91% · H 4.27% · N 25.44% · O 19.37%
Frequently asked questions
Does N-methyl-N,4-dinitrosoaniline come with a certificate of analysis?
Yes. Every pack ships with a certificate of analysis plus the supporting analytical data — HNMR, MS and HPLC or GC traces.
How is N-methyl-N,4-dinitrosoaniline uniquely identified?
The InChIKey FMGUJLASXUBMOP-UHFFFAOYSA-N identifies the structure unambiguously, so it can be matched against your own registry or a public database.
Is a structure file available for N-methyl-N,4-dinitrosoaniline?
Yes. The two-dimensional structure is drawn on this page from the SMILES record, and the SMILES or a molfile can be supplied on request.
What pack sizes are available for N-methyl-N,4-dinitrosoaniline?
Standard packs run from milligram to gram quantities and ship from stock. Larger or custom synthesis requirements are quoted on request.
Need this standard, or a related one?
Send the compound name, CAS number or a structure file — we confirm availability, pack size and lead time, usually within one business day.