1-benzyl-1-nitrosourea
Impurity reference standard
- CAS number
- 775-11-1
- InChIKey
- HBOGKXXMRLVGFX-UHFFFAOYSA-N
- Molecular formula
- C8H9N3O2
- Molecular weight
- 179.18
- Exact mass
- 179.0695 Da
About 1-benzyl-1-nitrosourea
1-benzyl-1-nitrosourea is supplied as an analytical reference standard. It is registered under CAS number 775-11-1.
The compound is characterised by its molecular formula C8H9N3O2 and a molecular weight of 179.18, with the two-dimensional structure shown above.
Computed from the structure, the compound has a monoisotopic mass of 179.0695 Da, a calculated LogP of 1.25, a topological polar surface area of 75.76 Ų. It presents 1 hydrogen-bond donor and 3 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)
- 1.25
- Topological polar surface area
- 75.76 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Rings
- 1
- Elemental composition
- C 53.63% · H 5.06% · N 23.45% · O 17.86%
Frequently asked questions
Does 1-benzyl-1-nitrosourea 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 1-benzyl-1-nitrosourea uniquely identified?
The InChIKey HBOGKXXMRLVGFX-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 1-benzyl-1-nitrosourea?
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 1-benzyl-1-nitrosourea?
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.