Methyl 4-(cyanomethyl)benzoate

CAS 76469-88-0 · C₁₀H₉NO₂ · MW 175.18 g/mol

Full record: Methyl 4-(cyanomethyl)benzoate — Safety Data Sheet →

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Methyl 4-(cyanomethyl)benzoate (CAS 76469-88-0), C10H9NO2 - 3D ball-and-stick molecular model, engraved element symbols (C H N O), MolGod STL preview

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Methyl 4-(cyanomethyl)benzoate (CAS 76469-88-0), C10H9NO2 - 3D ball-and-stick molecular model, MolGod STL preview

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About 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 Å², 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 interactive 3D model and the viewer images are protected by copyright (© MolGod.org) — terms of use: molgod.org/copyright/.

Physicochemical properties

Molecular formula	C₁₀H₉NO₂
Molar mass	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 Å²
HBD / HBA	0 / 3
PubChem CID	CID 848548 ↗

GHS safety

Signal word: Warning

GHS07

GHS07

H302 — Harmful if swallowed

H312 — Harmful in contact with skin

H315 — Causes skin irritation

H319 — Causes serious eye irritation

H332 — Harmful if inhaled

H412 — Harmful to aquatic life with long lasting effects

Scientific literature

Related literature

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

📈 Publication timeline (number of articles: 5)

Bar height = number of articles in a given year. Hover over a bar to see details.

Density, Viscosity, and Speed of Sound of (Methyl Benzoate + Cyclohexane), (Methyl Benzoate + <i>n</i>-Hexane), (Methyl Benzoate + Heptane), and (Methyl Benzoate + Octane) at Temperatures of (303.15, 308.15, and 313.15) K

Manapragada V. Rathnam, Sharad Mankumare, M. S. S. Kumar (2009) · Journal of Chemical & Engineering Data

Cytowania: 50$ PaywallDOI ↗

Methyl Benzoate

(2024) · Dictionary of Toxicology

$ PaywallDOI ↗

Synthesis of 6-and 7-Substituted 3-Aminoisocarbostyril Derivatives. I. Reactions of Methyl (2-Cyanomethyl) benzoate Derivatives with Amines

SHUJIRO GOYA, AKIRA TAKADATE, TOSHIAKI TANAKA et al. (1980) · YAKUGAKU ZASSHI

Cytowania: 8$ PaywallDOI ↗

Methyl Benzoate

$ PaywallDOI ↗

ChemInform Abstract: SYNTHESIS OF 6‐ AND 7‐SUBSTITUTED 3‐AMINOISOCARBOSTYRIL DERIVATIVES. I. REACTIONS OF METHYL (2‐CYANOMETHYL)BENZOATE DERIVATIVES WITH AMINES

S. GOYA, A. TAKADATE, T. TANAKA et al. (1981) · Chemischer Informationsdienst

$ PaywallDOI ↗

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

Synonyms

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

Data sources

📊 PubChem CID 848548 — NIH
🔬 NIST WebBook — spectroscopy
💊 ChEMBL — bioactivity

Related molecules

Veratrylamine CAS 5763-61-1 · C9H13NO2 Shared hazard H312 4-fluoro-L-phenylalanine CAS 1132-68-9 · C9H10FNO2 Shared hazard H312 Butylparaben CAS 94-26-8 · C11H14O3 Similar structure · Tanimoto 0.32 Triacetoxyperiodinane CAS 87413-09-0 · C13H13IO8 Shared hazard H312 Methyl Anthranilate CAS 134-20-3 · C8H9NO2 Similar structure · Tanimoto 0.32 Ethylbenzene (CAS 100-41-4) CAS 100-41-4 · C8H10 Shared hazard H332

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

Model: Methyl 4-(cyanomethyl)benzoate · 76469-88-0
InChIKey: XRZGMNGGCZTNGE-UHFFFAOYSA-N
License: CC BY-SA 4.0 International
Attribution: MolGod Scientific — Methyl 4-(cyanomethyl)benzoate (CAS 76469-88-0)
License & provenance record: Methyl 4-(cyanomethyl)benzoate (CAS 76469-88-0) →
MolGod molecule record: Methyl 4-(cyanomethyl)benzoate →
Source data: PubChem CID 848548 ↗
Model information: STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL): 87fbca7cbda148ab9a4be8ecb79024bb73d293a14c4ac35df1426d3cdb87cc7e
MD5 (STL): a8eb33abcea55cd31a104e049bc76565
MolGod Identification Number: MG_469-310-970-72
Transformation: MolGod Scientific ball-and-stick mesh
Changes: Converted into a triangulated molecular mesh; atomic coordinates and connectivity unchanged.
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