Molecular properties
- Formula
- C9H9NO4
- Molar mass
- 195.17 g·mol−1
- Exact mass
- 195.0531 Da
- 6
- PubChem CID
- 10954459
Molecule record
2-nitroethyl benzoate
C9H9NO4
195.17 g/mol
Loading structure
Functional groups
Alkane / alkyl carbon
Aromatic ring
Ester
Ether
Nitro compound
Physical properties
No source-backed physical properties are curated for this molecule yet.
Common names and synonyms
- 2-(benzoyloxy)-1-nitroethane
- 2-nitroethylbenzoate
- 40789-79-5
- AC6087
- AKOS037649584
- CS-12615
- DB-312764
- LGUHWEZQUSOAKW-UHFFFAOYSA-N
Show all 14 synonyms
- MFCD26394819
- SCHEMBL844757
- SY122745
- benzoic acid 2-nitro-ethyl ester
- benzoic acid 2-nitro-ethylester
- nitroethylbenzoate
Structure identifiers
- Canonical SMILES
- O=C(OCC[N+](=O)[O-])c1ccccc1
- Isomeric SMILES
- C1=CC=C(C=C1)C(=O)OCC[N+](=O)[O-]
- InChI
- InChI=1S/C9H9NO4/c11-9(14-7-6-10(12)13)8-4-2-1-3-5-8/h1-5H,6-7H2
- InChIKey
- LGUHWEZQUSOAKW-UHFFFAOYSA-N
- PubChem CID
- 10954459
Spectroscopy
Tabs appear only for spectra stored with clear provenance.
No redistributable or simulated spectroscopy record is attached yet.
Simulated NMR
On-demand educational prediction for 2-nitroethyl benzoate; not experimental data.
Simulated EI mass spectrum
On-demand educational fragmentation for 2-nitroethyl benzoate; not experimental data.
Sources
Molecule identity
Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.