4-Nitro-o-xylene

CAS 99-51-4  ·  C8H9NO2  ·  MW 151.16 g/mol

Full record: 4-Nitro-o-xylene — Safety Data Sheet →

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3D model 4-Nitro-o-xylene, CAS 99-51-4, molecular formula C8H9NO2, molar mass 151.16 g/mol

Model views

  • 4-Nitro-o-xylene (CAS 99-51-4) – ball-and-stick 3D model, MolGod Viewer
    ball-and-stick 3D model
  • 4-Nitro-o-xylene (CAS 99-51-4) – skeletal 3D model, MolGod Viewer
    skeletal 3D model
  • space-filling 3D model – rotation animation
  • 4-Nitro-o-xylene (CAS 99-51-4) – 2D structure, MolGod Viewer
    2D structure

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About 4-Nitro-o-xylene

4-Nitro-o-xylene is a chemical compound registered under number CAS 99-51-4, with the molecular formula C8H9NO2, and a molar mass of 151.16 g/mol.

The molecule contains 20 atoms connected by 20 chemical bonds. The full systematic IUPAC name of this compound is 1,2-dimethyl-4-nitrobenzene. 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 = 2.9 (positive value, a lipophilic compound), polar surface area PSA = 45.8 Ų, 0 donors and 2 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 formulaC8H9NO2
Molar mass151.16 g/mol
IUPAC1,2-dimethyl-4-nitrobenzene
SMILESCC1=C(C=C(C=C1)[N+](=O)[O-])C
InChIKeyHFZKOYWDLDYELC-UHFFFAOYSA-N
logP (XLogP3)2.9
PSA45.8 Ų
HBD / HBA0 / 2
PubChem CIDCID 7440 ↗
GHS safety

Signal word: Warning

GHS07
GHS07

H302 — Harmful if swallowed

H312 — Harmful in contact with skin

H332 — Harmful if inhaled

Scientific literature

Brak articles naukowych dla CAS 99-51-4 w PubMed / OpenAlex / Semantic Scholar.

Data sources
Related molecules
📜 License & provenanceMolGod_License_1
COMPUTED — PubChem3D · 3D conformer computed by PubChem using OMEGA; not an experimental structure.
Model
4-Nitro-o-xylene · 99-51-4
InChIKey
HFZKOYWDLDYELC-UHFFFAOYSA-N
License
CC BY-SA 4.0 International
Attribution
MolGod Scientific — 4-Nitro-o-xylene (CAS 99-51-4)
License & provenance record
4-Nitro-o-xylene (CAS 99-51-4) →
MolGod molecule record
4-Nitro-o-xylene →
Source data
PubChem CID 7440 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
7e3647c0cf0d81b07d0f60740090f2ffef27180bed34f18063ba529ae5a63251
MD5 (STL)
31b4a1121712fcfe1c1ae0b8a3c8aa44
MolGod Identification Number
MG_827-465-000-95
Transformation
MolGod Scientific ball-and-stick mesh
Changes
Converted into a triangulated molecular mesh; atomic coordinates and connectivity unchanged.
Wikimedia Commons
not published yet
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