Acetic acid, 2-(triphenylphosphoranylidene)-, ethyl ester

Name: Acetic acid, 2-(triphenylphosphoranylidene)-, ethyl ester (CAS 1099-45-2) – space-filling 3D model – rotation animation, MolGod Viewer
Uploaded: 2026-11-01T15:17:07Z
Duration: 3 s
Channel: MolGod Scientific
Description: Acetic acid, 2-(triphenylphosphoranylidene)-, ethyl ester (CAS 1099-45-2) – space-filling 3D model – rotation animation, MolGod Viewer

CAS 1099-45-2 · C₂₂H₂₁O₂P · MW 348.4 g/mol

Full record: Acetic acid, 2-(triphenylphosphoranylidene)-, ethyl ester — Safety Data Sheet →

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2D structure

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Acetic acid, 2-(triphenylphosphoranylidene)-, ethyl ester (CAS 1099-45-2), C22H21O2P - 3D ball-and-stick molecular model, engraved element symbols (C H O P), MolGod STL preview

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Acetic acid, 2-(triphenylphosphoranylidene)-, ethyl ester (CAS 1099-45-2), C22H21O2P - 3D ball-and-stick molecular model, MolGod STL preview

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About Acetic acid, 2-(triphenylphosphoranylidene)-, ethyl ester

Acetic acid, 2-(triphenylphosphoranylidene)-, ethyl ester is a chemical compound registered under number CAS 1099-45-2, with the molecular formula C₂₂H₂₁O₂P, and a molar mass of 348.4 g/mol.

The molecule contains 46 atoms connected by 48 chemical bonds. The full systematic IUPAC name of this compound is ethyl 2-(triphenyl-lambda5-phosphanylidene)acetate. 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 = 4.3 (positive value, a lipophilic compound), polar surface area PSA = 26.3 Å², 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 formula	C₂₂H₂₁O₂P
Molar mass	348.4 g/mol
IUPAC	ethyl 2-(triphenyl-lambda5-phosphanylidene)acetate
SMILES	`CCOC(=O)C=P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3`
InChIKey	`IIHPVYJPDKJYOU-UHFFFAOYSA-N`
logP (XLogP3)	4.3
PSA	26.3 Å²
HBD / HBA	0 / 2
PubChem CID	CID 70670 ↗

GHS safety

Signal word: Danger

GHS06

GHS07

GHS08

GHS09

H300 — Fatal if swallowed

H301 — Toxic if swallowed

H315 — Causes skin irritation

H317 — May cause an allergic skin reaction

H319 — Causes serious eye irritation

H335 — May cause respiratory irritation

H373 — May cause damage to organs through prolonged or repeated exposure

H411 — Toxic to aquatic life with long lasting effects

Scientific literature

Related literature

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

Acetic Acid, 2-Azido-, Methyl Ester; Acetic Acid, 2-Azido-, Ethyl Ester; Acetic Acid, 2-Azido-, 1,1-Dimethylethyl Ester.

(2010)

$ PaywallDOI ↗PDF ↗

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

Synonyms

Ethyl (triphenylphosphoranylidene)acetate · (Carbethoxymethylene)triphenylphosphorane · (Ethoxycarbonylmethylene)triphenylphosphorane · NSC 72406 · Phosphorane, (carboxymethylene)triphenyl-, ethyl ester · EINECS 214-151-7 · Acetic acid, 2-(triphenylphosphoranylidene)-, ethyl ester · ((Ethoxycarbonyl)ethylidene)triphenylphosphorane · [(Ethoxycarbonyl)ethylidene]triphenylphosphorane · RefChem:552121 · Acetic acid, (triphenylphosphoranylidene), ethyl ester · Phosphorane, (carboxymethylene)triphenyl, ethyl ester · Acetic acid, 2(triphenylphosphoranylidene), ethyl ester · 214-151-7 · 1099-45-2

Data sources

📊 PubChem CID 70670 — NIH
🔬 NIST WebBook — spectroscopy
💊 ChEMBL — bioactivity

Related molecules

Diethyl Phthalate CAS 84-66-2 · C12H14O4 Similar structure · Tanimoto 0.44 Ethyl fluoroacetate CAS 459-72-3 · C4H7FO2 Shared hazard H300 S-Benzyl O-ethyl carbonodithioate CAS 2943-26-2 · C10H12OS2 Similar structure · Tanimoto 0.34 Warfarin (CAS 81-81-2) CAS 81-81-2 · C19H16O4 Shared hazard H300 2-Methoxyphenylacetic acid CAS 93-25-4 · C9H10O3 Similar structure · Tanimoto 0.33 Bis(p-nitrophenyl) phosphate CAS 645-15-8 · C12H9N2O8P Shared hazard H300

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

Model: Acetic acid, 2-(triphenylphosphoranylidene)-, ethyl ester · 1099-45-2
InChIKey: IIHPVYJPDKJYOU-UHFFFAOYSA-N
License: CC BY-SA 4.0 International
Attribution: MolGod Scientific — Acetic acid, 2-(triphenylphosphoranylidene)-, ethyl ester (CAS 1099-45-2)
License & provenance record: Acetic acid, 2-(triphenylphosphoranylidene)-, ethyl ester (CAS 1099-45-2) →
MolGod molecule record: Acetic acid, 2-(triphenylphosphoranylidene)-, ethyl ester →
Source data: PubChem CID 70670 ↗
Model information: STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL): 0657bfd574aa9745d29cc37cad9dffe7eaede73dbaf30c34ce2d41fb729a3be7
MD5 (STL): 5fb65bba96a4f8494707deb85c4a8b54
MolGod Identification Number: MG_530-909-176-57
Transformation: MolGod Scientific ball-and-stick mesh
Changes: Converted into a triangulated molecular mesh; atomic coordinates and connectivity unchanged.
Wikimedia Commons: STL · PNG

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