Methyl 4-(cyanomethyl)benzoate

Methyl 4-(cyanomethyl)benzoate is a chemical compound registered under number CAS 76469-88-0, with the molecular formula C₁₀H₉NO₂, and a molar mass of 175.18 g/mol.

The molecule contains 22 atoms connected by 22 chemical bonds. The full systematic IUPAC name of this compound is methyl 4-(cyanomethyl)benzoate. 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 (positive value, a lipophilic compound), polar surface area PSA = 50.1 Ų, 0 donors and 3 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	C10H9NO2
Masa molowa	175.18 g/mol
IUPAC	methyl 4-(cyanomethyl)benzoate
SMILES	COC(=O)C1=CC=C(C=C1)CC#N
InChIKey	XRZGMNGGCZTNGE-UHFFFAOYSA-N
logP (XLogP3)	2
PSA	50.1 Ų
HBD / HBA	0 / 3
PubChem CID	CID 848548 ↗

Signal word: Warning

Methyl 4-(cyanomethyl)benzoate · 76469-88-0 · Benzoic acid, 4-(cyanomethyl)-, methyl ester · RefChem:816022 · DTXCID10308307 · 616-338-2 · 628-586-9 · 4-(Cyanomethyl)benzoic Acid Methyl Ester · MFCD00060695 · methyl p-cyanomethylbenzoate · 4-(carbomethoxy)phenylacetonitrile · Methyl 4-(cyanomethyl)benzoate, 96% · 4-cyanomethyl-benzoic acid methyl ester · Z283862222 · 4-Cyanomethylbenzoic acid methyl ester

• 📊 PubChem CID 848548 — NIH
• 🔬 NIST WebBook — spektroskopia
• 🌐 Wikidata
• 💊 ChEMBL — bioaktywność