1,1',1''-(Hexane-1,3,5-triyl)tris[4-(chloromethyl)benzene]

CAS 121961-20-4 · C₂₇H₂₉Cl₃ · MW 459.9 g/mol

About 1,1',1''-(Hexane-1,3,5-triyl)tris[4-(chloromethyl)benzene]

1,1',1''-(Hexane-1,3,5-triyl)tris[4-(chloromethyl)benzene] is a chemical compound registered under number CAS 121961-20-4, with the molecular formula C₂₇H₂₉Cl₃, and a molar mass of 459.9 g/mol.

The molecule contains 59 atoms connected by 61 chemical bonds. The full systematic IUPAC name of this compound is 1-[4,6-bis[4-(chloromethyl)phenyl]hexan-2-yl]-4-(chloromethyl)benzene. 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 = 8.5 (positive value, a lipophilic compound), polar surface area PSA = 0 Å², 0 donors and 0 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.

Physicochemical properties

Molecular formula	C₂₇H₂₉Cl₃
Masa molowa	459.9 g/mol
IUPAC	1-[4,6-bis[4-(chloromethyl)phenyl]hexan-2-yl]-4-(chloromethyl)benzene
SMILES	`CC(CC(CCC1=CC=C(C=C1)CCl)C2=CC=C(C=C2)CCl)C3=CC=C(C=C3)CCl`
InChIKey	`QBVHDIKGDQTDMC-UHFFFAOYSA-N`
logP (XLogP3)	8.5
PSA	0 Å²
HBD / HBA	0 / 0
PubChem CID	CID 71311507 ↗

GHS safety

Signal word: Warning

GHS07

H315 — Działa drażniąco na skórę

H319 — Działa drażniąco na oczy

H335 — Może powodować podrażnienie dróg oddechowych

Scientific literature

Related literature

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

📈 Publication timeline (5 articles)

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A Practical Synthesis of 1,4-Diiodo-2,5-bis(chloromethyl)benzene and 1,4-Diiodo-2,5-bis(bromomethyl)benzene

Sigurd Höger, Gerald Gaefke, Volker Enkelmann (2006) · Synthesis

Cytowania: 6$ PaywallDOI ↗

🔓

Bis(chloromethyl) Ether

(2020) · Definitions

Open AccessDOI ↗PDF ↗

Bis(chloromethyl)ether

(2024) · Dictionary of Toxicology

$ PaywallDOI ↗

Human Exposure to Bis(Chloromethyl)Ether (BHME) and Chloromethyl Methyl Ether (HMME)

Vladan Radosavljevic (2025) · Assessing Human Exposure to Key Chemical Carcinogens

$ PaywallDOI ↗

Chloromethyl Ether, Bis-

C.V. Rao (2014) · Encyclopedia of Toxicology

Cytowania: 1$ PaywallDOI ↗

Dane z PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary wygenerowane przez Semantic Scholar TLDR. Artykuły z ikoną wymagają płatnego dostępu.

Synonyms

121961-20-4 · 1,1',1''-(Hexane-1,3,5-triyl)tris[4-(chloromethyl)benzene] · RefChem:408896 · DTXCID80697331 · MFCD00135445 · 1-[1,5-bis[4-(chloromethyl)phenyl]hexan-3-yl]-4-(chloromethyl)benzene · QBVHDIKGDQTDMC-UHFFFAOYSA-N · C27H29Cl3 · SCHEMBL28084218 · 3(or 4)-Chloromethylstyrene homopolymer · 1-[3,5-bis[4-(chloromethyl)phenyl]hexyl]-4-(chloromethyl)benzene

Data sources

📊 PubChem CID 71311507 — NIH
🔬 NIST WebBook — spektroskopia
🌐 Wikidata
💊 ChEMBL — bioaktywność

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1,1',1''-(Hexane-1,3,5-triyl)tris[4-(chloromethyl)benzene] (CAS 121961-20-4), C27H29Cl3 - 3D ball-and-stick molecular model, engraved element symbols (C H Cl), MolGod STL preview

MG-STL-121961-20-4-GRAVERED · 746,598 △ · 36 MB · SHA-256 2848110b479adf1e

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1,1',1''-(Hexane-1,3,5-triyl)tris[4-(chloromethyl)benzene] (CAS 121961-20-4), C27H29Cl3 - 3D ball-and-stick molecular model, MolGod STL preview

MG-STL-121961-20-4-NORMAL · 24,736 △ · 1 MB · SHA-256 c68207455f15c90c

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Model: 1,1',1''-(Hexane-1,3,5-triyl)tris[4-(chloromethyl)benzene] · 121961-20-4
InChIKey: QBVHDIKGDQTDMC-UHFFFAOYSA-N
License: CC BY-SA 4.0 International
Attribution: MolGod Scientific — 1,1',1''-(Hexane-1,3,5-triyl)tris[4-(chloromethyl)benzene] (CAS 121961-20-4)
License & provenance record: 1,1',1''-(Hexane-1,3,5-triyl)tris[4-(chloromethyl)benzene] (CAS 121961-20-4) →
MolGod molecule record: 1,1',1''-(Hexane-1,3,5-triyl)tris[4-(chloromethyl)benzene] →
Source data: PubChem CID 71311507 ↗
Model information: STL generated by MolGod · MolGod STL Exporter @ 8b6dfdd · generated 2026-09-25
SHA-256 (STL): c68207455f15c90c3f290fbf35743b73804a7a5986a31afc3a0393cfbab0ac39
MD5 (STL): 45f5bd237fab4c87ade437f0c9a2405d
Model identifier: MG-STL-121961-20-4
Transformation: MolGod Scientific ball-and-stick mesh
Changes: Converted into a triangulated molecular mesh; atomic coordinates and connectivity unchanged.
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