Buy 3‑CEC Crystal Online — Analytical Reference Material
3‑Chloroethcathinone (buy 3‑CEC crystal ) is a halogenated cathinone belonging to the β‑keto‑phenethylamine class. It is a regioisomer of 4‑CEC and is structurally related to buphedrone and methcathinone.
In research, it’s used for forensic mass‑spectrometry standards, chromatographic method validation, and metabolite identification training in new psychoactive substance (NPS) chemistry.
Organic / Inorganic Chemistry
| Property | Information |
|---|---|
| IUPAC Name | 2‑chloro‑1‑(3‑chlorophenyl)‑1‑propan‑1‑one |
| Common Name | 3‑Chloroethcathinone |
| Molecular Formula | C₁₀H₁₂ClNO |
| Molecular Weight | 197.66 g mol⁻¹ |
| Chemical Class | Substituted cathinone (β‑keto phenethylamine derivative) |
| Functional Groups | Ketone (β‑carbonyl), amine, aryl chloride |
| Physical State | White to off‑white crystal |
| Melting Point | ≈ 224 °C (HCl salt) |
| Boiling Point | Decomposes > 250 °C |
| Solubility | Freely soluble in methanol / acetonitrile; sparingly in water |
| Stability | Moisture sensitive; store dry and protected from UV |
Chemical Biology
- Biochemical Class: β‑Keto amphetamines (experimental model compound).
- Primary Purpose: Forensic toxicology standard and spectral comparison reference.
- In Vitro Pathways: Reduction of the β‑keto group, N‑dealkylation, aromatic hydroxylation, and dechlorination.
- Metabolic Enzymes: CYP2D6, CYP1A2, CYP3A4 — primary oxidative routes.
- Research Comparison: Used alongside 2‑CEC and 4‑CEC to analyze chloro‑positional metabolic stability differences.
- Mechanistic Study: Meta‑chloro substitution enhances resistance to oxidative aromatic metabolism, which is useful for SAR and computational toxicology datasets.
Computational Chemistry
| Parameter | Predicted Value (B3LYP/6‑31G*) |
|---|---|
| Dipole Moment | 3.12 D |
| HOMO–LUMO Gap | 6.07 eV |
| log P | 2.7 |
| pKa (amine) | ≈ 8.9 |
| TPSA | 37 Ų |
| Rotatable Bonds | 4 |
| Conformational Behavior | β‑carbonyl plane nearly coplanar with aryl ring, stabilized by weak π–σ conjugation. |
| Molecular Docking Insights | Predicted binding energy (DAT model) ≈ –7.5 kcal mol⁻¹; meta‑chloro orientation introduces steric modulation vs para‑isomers. |
Environmental Chemistry
- Hydrolysis: Stable in neutral media; slow degradation at pH > 9.
- Photolysis: Moderate; half‑life under direct UV ~ 6 hours.
- Biodegradability: Low; C–Cl bond resists microbial oxidation.
- Partition Coefficient (log Kow): ≈ 2.7 – 3.1 → moderate bioaccumulation potential.
- Environmental Handling: Avoid release to wastewater; destroy via Fenton oxidation then incinerate > 1100 °C.
Laboratory Equipment
| Instrument | Analytical Role |
|---|---|
| GC–MS (EI) | M⁺ = 197 m/z; base peak 44 (methylamine fragment). |
| LC–MS/MS (ESI+) | [M+H]⁺ = 198; product ions: 180 (–H₂O), 168 (aromatic fragment). |
| FTIR (ATR) | 1685 cm⁻¹ (C=O stretch), 1230 cm⁻¹ (C–N), 735 cm⁻¹ (C–Cl). |
| ¹H NMR (CDCl₃) | δ 7.1 (aromatic H), 3.0 (CH₂NH₂), 1.3 (CH₃). |
| HPLC QC | Retention ≈ 4.8 min (C18, MeOH/H₂O 70:30, 0.1 % formic acid). |
| Storage | Amber container · < –20 °C · Dry atmosphere. |
Essential Consumables
- LC–MS grade solvents (methanol, acetonitrile, formic acid).
- Certified analytical standards for internal calibration.
- PPE: Nitrile gloves, lab coat, eye protection, respiratory filter preferred.
- Antistatic bench and desiccator for crystalline manipulation.
Regulation & Safety
| Aspect | Details |
|---|---|
| Controlled Status | Schedule I (U.S. Analogue Act) · Class B (UK MDA 1971) · Schedule 9 (Australia). |
| Permitted Use | Licensed research / toxicology / forensic investigation. |
| GHS Signal Word | Danger |
| Hazard Phrases | H301, H311, H331 – Toxic by ingestion, skin contact, or inhalation. |
| Precautionary Notes | Handle only in ventilated fume hoods · Wear PPE · Avoid static dust. |
| First Aid Measures | Flush areas ≥ 15 min; medical attention required immediately. |
| Waste Disposal | Seal and label for authorized hazardous‑waste incineration. |
Chemical Informatics
| Descriptor | Value |
|---|---|
| SMILES | CC(C(=O)C1=CC(=CC=C1)Cl)N |
| InChIKey | BORGQOQSHOCLIR‑UHFFFAOYSA‑N |
| Molecular Mass | 197.66 g mol⁻¹ |
| TPSA | 37 Ų |
| Rotatable Bonds | 4 |
| log P | 2.7 |
| Applications | Training set compound for machine‑learning toxicity prediction, mass‑spectral database entries, SAR modelling. |
Legal & Ethical Statement
⚠️ Controlled‑Substance Notice
3‑Chloroethcathinone is a regulated β‑keto amphetamine analogue. Possession, sale, or use outside approved research protocols is prohibited. All handling must comply with state and federal licensing requirements.
This document exists for scientific record‑keeping, toxicological education, and regulatory compliance only — not for advertising or distribution.
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