Acetonitrile

Name: Acetonitrile (CAS 75-05-8) – space-filling 3D model – rotation animation, MolGod Viewer
Uploaded: 2026-11-02T17:30:09Z
Duration: 3 s
Channel: MolGod Scientific
Description: Acetonitrile (CAS 75-05-8) – space-filling 3D model – rotation animation, MolGod Viewer

CAS 75-05-8 · C₂H₃N · MW 41.05 g/mol

Full record: Acetonitrile — Safety Data Sheet →

Model views

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

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Acetonitrile, C2H3N, CAS 75-05-8 - 3D molecular model — © MolGod.org — All rights reserved · image rights

Acetonitrile (CAS 75-05-8), C2H3N - 3D ball-and-stick molecular model, engraved element symbols (C H N), MolGod STL preview

MG_896-444-288-91 · engraved · 98,956 △ · 5 MB · SHA-256 d020d28c6327db55

Download 3D model: Acetonitrile, C₂H₃N, CAS 75-05-8 · ENGRAVED (C, H, N) · 5 MB

Acetonitrile (CAS 75-05-8), C2H3N - 3D ball-and-stick molecular model, MolGod STL preview

MG_896-444-288-91 · normal · 2,592 △ · 127 KB · SHA-256 3e9d753fc55f5edf

Download 3D model: Acetonitrile, C₂H₃N, CAS 75-05-8 · NORMAL · 127 KB

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About Acetonitrile

Acetonitrile is a chemical compound registered under number CAS 75-05-8, with the molecular formula C₂H₃N, and a molar mass of 41.05 g/mol.

The molecule contains 6 atoms connected by 5 chemical bonds. The full systematic IUPAC name of this compound is acetonitrile. 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 = 0 (negative value, a hydrophilic compound), polar surface area PSA = 23.8 Å², 0 donors and 1 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	C₂H₃N
Molar mass	41.05 g/mol
IUPAC	acetonitrile
SMILES	`CC#N`
InChIKey	`WEVYAHXRMPXWCK-UHFFFAOYSA-N`
logP (XLogP3)	0
PSA	23.8 Å²
HBD / HBA	0 / 1
PubChem CID	CID 6342 ↗

GHS safety

Signal word: Danger

GHS02

GHS07

H225 — Highly flammable liquid and vapour

H332 — Harmful if inhaled

H312 — Harmful in contact with skin

H302 — Harmful if swallowed

H319 — Causes serious eye irritation

Scientific literature

Related literature

1 articles · 0 open access · Sources: PubMed, OpenAlex, Semantic Scholar

Immediately dangerous to life or health (IDLH) value profile : Acetonitrile (CAS\uae No. 75-05-8)

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Data from PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary generated by Semantic Scholar TLDR. Articles marked with require paid access.

Synonyms

Acetonitrile · Methyl cyanide

Data sources

📊 PubChem CID 6342 — NIH
🔬 NIST WebBook — spectroscopy
💊 ChEMBL — bioactivity

Related molecules

Sodium thiocyanate CAS 540-72-7 · CNNaS Similar structure · Tanimoto 0.30 Potassium thiocyanate CAS 333-20-0 · KSCN Similar structure · Tanimoto 0.30 Acrylonitrile CAS 107-13-1 · C3H3N Similar structure · Tanimoto 0.25 Methyl 4-(cyanomethyl)benzoate CAS 76469-88-0 · C10H9NO2 Shared hazard H312 Methanol (CAS 67-56-1) CAS 67-56-1 · CH4O Shared hazard H225 Ethanol CAS 64-17-5 · C2H6O Shared hazard H225

📜 License & provenanceMolGod_License_1

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

Model: Acetonitrile · 75-05-8
InChIKey: WEVYAHXRMPXWCK-UHFFFAOYSA-N
License: CC BY-SA 4.0 International
Attribution: MolGod Scientific — Acetonitrile (CAS 75-05-8)
License & provenance record: Acetonitrile (CAS 75-05-8) →
MolGod molecule record: Acetonitrile →
Source data: PubChem CID 6342 ↗
Model information: STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL): 3e9d753fc55f5edfe6a1054b444df30e864702eb812665db117fdd6fe62b0147
MD5 (STL): 3575f1f7911c82ee77c606f3a791f33a
MolGod Identification Number: MG_896-444-288-91
Transformation: MolGod Scientific ball-and-stick mesh
Changes: Converted into a triangulated molecular mesh; atomic coordinates and connectivity unchanged.
Wikimedia Commons: not published yet

📄 Download 3D model: Acetonitrile, C₂H₃N, CAS 75-05-8 · NORMAL · 127 KB 📄 Download 3D model: Acetonitrile, C₂H₃N, CAS 75-05-8 · ENGRAVED (C, H, N) · 5 MB

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