Methyl 2-Bromo-4-nitrobenzoate (CAS 100959-22-6): engraved ball-and-stick 3D molecular model (STL)
Abstract
This entry presents Methyl 2-Bromo-4-nitrobenzoate (C8H6BrNO4; CAS 100959-22-6; PubChem CID 15833211) as a 3D-printable ball-and-stick model in which every atom carries its engraved element symbol (C, H, Br, N, O), so the model can be read without a colour key. Atomic coordinates come from the PubChem-computed 3D conformer (not an experimental crystal structure); coordinates and connectivity are unchanged. Structure at a glance 20 atoms: 8 C, 6 H, 1 Br, 1 N, 4 O 20 bonds: 12 single, 2 double, 6 aromatic One aromatic 6-membered ring Functional groups: one ester group (-COO-), one nitro group (-NO2) and one C-Br bond No hydrogen-bond donors and four acceptors (computed) Fraction of sp3-hybridised (tetrahedral) carbon atoms: 0.12 (computed) Use in teaching Counting task: students tally the engraved symbols (8 C, 6 H, 1 Br, 1 N, 4 O; 20 atoms) and rebuild the formula C8H6BrNO4 from the model alone. Aromaticity: identify the aromatic ring and the 6 bonds recorded as aromatic; the model draws them as one Kekulé structure (alternating single and double bonds), while in the real molecule they are delocalised, intermediate between single and double. Functional groups: find the ester group (-COO-), the nitro group (-NO2) and the C-Br bond on the model and name each one. File and printing STL mesh of 293,682 triangles, a closed (watertight) single solid. Coordinates are in ångström and STL stores no unit, so scale the model deliberately in your slicer. Measured bounding box: 7.934 × 7.63 × 5.512 Å; at scale factor 10 (1 Å to 10 mm, file read in millimetres) the print measures about 79.3 × 76.3 × 55.1 mm. SHA-256: 0a7f1160c459ff32d0c72e6822e51d80f896234dc57092a031667fb9eb58e940. Validation InChIKey identical to the PubChem record (PubChem FTP SDF, file dated 2026-10-08): XYMZAFDNPJLOTP-UHFFFAOYSA-N Molecular formula and hydrogen-bond donor/acceptor counts identical to PubChem Mesh: triangle count in the header equals the actual count; 0 edges not shared by exactly two triangles; 1 connected solid; SHA-256 equal to the published file Source, licence and identifiers Full record: molgod.org/molecule/100959-22-6 · Licence and provenance record: molgod.org/licenses/stl/100959-22-6 · Same file on Wikimedia Commons: File:Methyl 2-Bromo-4-nitrobenzoate-3D-molecular-model-engraved-CAS-100959-22-6.stl MolGod ID: MG_278-907-634-69 Wikidata: Q72488771 EC number: 640-134-2 IUPAC name: methyl 2-bromo-4-nitrobenzoate InChIKey: XYMZAFDNPJLOTP-UHFFFAOYSA-N SMILES: COC(=O)C1=C(C=C(C=C1)[N+](=O)[O-])Br Molar mass 260.04 g/mol (exact mass 258.94802) Licence: CC BY-SA 4.0 (licence text). Required attribution: "Methyl 2-Bromo-4-nitrobenzoate 3D model by MolGod.org — https://molgod.org/molecule/100959-22-6/ — CC BY-SA 4.0".
