Methyl 2-Bromo-4-nitrobenzoate

Name: Methyl 2-Bromo-4-nitrobenzoate (CAS 100959-22-6) — complete chemical dataset
Creator: MolGod.org
License: https://molgod.org/copyright/#data

CAS 100959-22-6 · C₈H₆BrNO₄ · MW 260.04 g/mol

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ball-and-stick 3D model
skeletal 3D model
space-filling 3D model
2D structure

About Methyl 2-Bromo-4-nitrobenzoate

Methyl 2-Bromo-4-nitrobenzoate is a chemical compound registered under number CAS 100959-22-6, with the molecular formula C₈H₆BrNO₄, and a molar mass of 260.04 g/mol.

The molecule contains 20 atoms connected by 20 chemical bonds. The full systematic IUPAC name of this compound is methyl 2-bromo-4-nitrobenzoate. The interactive 3D model above lets you view the spatial arrangement of the atoms — you can rotate it with the mouse, zoom with the scroll wheel, and switch between skeletal / Ball & Stick / Space Fill visualization modes.

In terms of physicochemical properties, the partition coefficient logP = 2.3 (positive value, a lipophilic compound), polar surface area PSA = 72.1 Å², 0 donors and 4 hydrogen bond acceptors. These parameters are key when assessing bioavailability and interaction with biomolecules.

Chemical data for this compound comes from PubChem (NIH NLM NCBI), one of the world's largest chemical databases. All information is updated automatically and enriched with GHS hazard statement translations compliant with the CLP Regulation (EC 1272/2008). The interactive 3D model and the viewer images are protected by copyright (© MolGod.org) — terms of use: molgod.org/copyright/.

Physicochemical properties

Molecular formula	C₈H₆BrNO₄
Molar mass	260.04 g/mol
IUPAC	methyl 2-bromo-4-nitrobenzoate
SMILES	`COC(=O)C1=C(C=C(C=C1)[N+](=O)[O-])Br`
InChIKey	`XYMZAFDNPJLOTP-UHFFFAOYSA-N`
logP (XLogP3)	2.3
PSA	72.1 Å²
HBD / HBA	0 / 4
PubChem CID	CID 15833211 ↗

GHS safety

Signal word: Warning

GHS07

H315 — Causes skin irritation

H319 — Causes serious eye irritation

Scientific literature

Brak articles naukowych dla CAS 100959-22-6 w PubMed / OpenAlex / Semantic Scholar.

Synonyms

Methyl 2-bromo-4-nitrobenzoate · 100959-22-6 · RefChem:157300 · DTXCID60529489 · 640-134-2 · Benzoic acid, 2-bromo-4-nitro-, methyl ester · 2-Bromo-4-nitrobenzoic Acid Methyl Ester · 2-bromo-4-nitro-benzoic acid methyl ester · MFCD07779271 · methyl 2-bromo-4-nitro-benzoate · SCHEMBL2721981 · Methyl 4-nitro-2-bromobenzoate · CS-D1683 · CL9080 · STL255756

Data sources

📊 PubChem CID 15833211 — NIH
🔬 NIST WebBook — spectroscopy
💊 ChEMBL — bioactivity

Related molecules

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📜 License & provenanceMolGod_License_1

COMPUTED — PubChem3D · 3D conformer computed by PubChem using OMEGA; not an experimental structure.

ENGRAVEDNORMAL

Methyl 2-Bromo-4-nitrobenzoate (CAS 100959-22-6), C8H6BrNO4 - 3D ball-and-stick molecular model, engraved element symbols (C H Br N O), MolGod STL preview

MG_278-907-634-69 · engraved · 293,682 △ · 14 MB · SHA-256 0a7f1160c459ff32

Download 3D model · ENGRAVED · C H Br N O

Methyl 2-Bromo-4-nitrobenzoate (CAS 100959-22-6), C8H6BrNO4 - 3D ball-and-stick molecular model, MolGod STL preview

MG_278-907-634-69 · normal · 8,800 △ · 430 KB · SHA-256 4f2e3eb3d6bc672c

Download 3D model

Model: Methyl 2-Bromo-4-nitrobenzoate · 100959-22-6
InChIKey: XYMZAFDNPJLOTP-UHFFFAOYSA-N
License: CC BY-SA 4.0 International
Attribution: MolGod Scientific — Methyl 2-Bromo-4-nitrobenzoate (CAS 100959-22-6)
License & provenance record: Methyl 2-Bromo-4-nitrobenzoate (CAS 100959-22-6) →
MolGod molecule record: Methyl 2-Bromo-4-nitrobenzoate →
Source data: PubChem CID 15833211 ↗
Model information: STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL): 4f2e3eb3d6bc672c1873a382391c412842035cea654cf9c968d415965f6dd748
MD5 (STL): 0c514dcdba2f55d70a0d98a56dc426fb
MolGod Identification Number: MG_278-907-634-69
Transformation: MolGod Scientific ball-and-stick mesh
Changes: Converted into a triangulated molecular mesh; atomic coordinates and connectivity unchanged.
Wikimedia Commons: STL · PNG

📄 Download 3D model (430 KB)📄 Download 3D model · ENGRAVED · C H Br N O · (14 MB)

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