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 Ų, 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 widget above may be used for educational, research and commercial purposes.

Molecular formula	C8H6BrNO4
Masa molowa	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 Ų
HBD / HBA	0 / 4
PubChem CID	CID 15833211 ↗

Signal word: Warning

H315 — Działa drażniąco na skórę

H319 — Działa drażniąco na oczy

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

• 📊 PubChem CID 15833211 — NIH
• 🔬 NIST WebBook — spektroskopia
• 🌐 Wikidata
• 💊 ChEMBL — bioaktywność