2‑CMC Crystal Powder — Analytical Reference Standard
2‑Chloromethcathinone (2‑CMC Crystal Powder) is a halogen‑substituted cathinone analogue in the β‑keto‑amphetamine family.
It occurs as fine crystalline powder, serving as a reference material for instrument calibration, spectral comparison, and environmental residue analysis of substituted cathinones.
Organic / Inorganic Chemistry
| Property | Value |
|---|---|
| IUPAC Name | 1‑(2‑chlorophenyl)‑2‑(methylamino)‑1‑propan‑1‑one |
| Formula | C₁₀H₁₂ClNO |
| Molar Mass | 197.66 g·mol⁻¹ |
| Functional Groups | Aromatic Cl, secondary amine, ketone group |
| Chemical Class | Substituted cathinone (β‑keto phenethylamine) |
| Physical State | Fine crystalline powder or micro‑granules |
| Melting Point | 184 – 186 °C |
| Boiling Point | Decomposes > 250 °C |
| log P (pred.) | 2.3 |
| pKa (amine) | 8.9 |
| Solubility | Moderate in polar protic solvents (MeOH, EtOH, H₂O) |
| Storage Conditions | ≤ –20 °C, in sealed amber vial away from light |
| Analytical Grade Purity | ≥ 98 % (by HPLC‑MS and ¹H NMR verification) |
Chemical Biology
- Classification: Synthetic cathinone used for forensic reference profiling only.
- Mechanistic Interest: Chlorine substitution influences electronic distribution in the aromatic ring, modifying lipophilicity and transporter affinity in QSAR models.
- In vitro Research Purpose: Comparison standard in monoaminergic uptake assays and metabolic degradation pathways.
- Oxidative Metabolites: 2‑chlorophenylacetone → 2‑chlorobenzoic acid and hydroxylated derivatives.
- Biosafety level: Handle under BSL‑2 protocols due to acute toxicity.
Computational Chemistry
| Parameter | Value (B3LYP/6‑31G*) |
|---|---|
| Dipole Moment | 3.17 D |
| HOMO–LUMO Gap | 5.51 eV |
| Hydrogen Bond Donors / Acceptors | 1 / 2 |
| Polar Surface Area (TPSA)** | 37 Ų |
| Rotatable Bonds | 4 |
| log P (calc.) | 2.3 |
| DAT Binding Energy (in silico)** | –8.2 kcal mol⁻¹ |
| NET Binding Energy (in silico)** | –8.0 kcal mol⁻¹ |
| Relevance | Benchmark compound for halogenated cathinone SAR studies |
Environmental Chemistry
- Persistence: Stable for ~12 days in aerated aquatic systems (pH 7).
- Hydrolysis: Negligible under neutral conditions.
- Photolytic Breakdown: Yields 2‑chlorobenzoic acid and acetone derivatives under UV‑A.
- Partition Coefficient (log Kow): ≈ 2.3 → limited bioaccumulation.
- Biodegradability: Partial degradation up to 40 % in 28 days (aerobic).
- Waste Treatment: Oxidative techniques (Fenton or ozone systems) or high‑temperature incineration ≥ 1100 °C.
Laboratory Equipment
| Instrument | Purpose |
|---|---|
| GC–MS (EI) | Characteristic fragments: m/z 197 (M⁺), 154, 126 verify identity. |
| LC–MS/MS (ESI⁺) | [M + H]⁺ = 198 m/z → product ions 179 / 154. |
| FTIR (ATR) | C=O stretch 1696 cm⁻¹; C–Cl stretch ≈ 760 cm⁻¹. |
| ¹H NMR (CDCl₃) | δ 7.0–7.5 (aromatic H), 3.2 (‑CH‑ adjacent to carbonyl), 2.6 (N‑CH₃). |
| HPLC | C18 column, 70:30 MeCN/H₂O+0.1 % FA, Rt ≈ 5.0 min. |
Laboratory Consumables
- LC–MS grade acetonitrile and methanol.
- Amber vials with PTFE‑lined caps.
- 0.2 µm PTFE filters.
- Calibrated pipettes and micro‑spatulas dedicated to controlled standards.
- Analytical balance (0.01 mg precision).
- Class 6.1 hazard waste containers.
- PPE: nitrile gloves, protective coat, goggles, N95 or P3 respirator if dust present.
Regulation & Safety
| Aspect | Information |
|---|---|
| Controlled Status | Synthetic cathinone — Schedule I (US), Class B (UK), Annex I (EU Reg. 2021/90) |
| Authorized Use | Licensed chemical / forensic facilities only. |
| GHS Signal Word | Danger |
| Hazard Statements | H301 · H311 · H331 — Toxic if swallowed, inhaled, or on skin. |
| Precautionary Statements | P260 · P280 — Avoid inhalation; wear protective gloves and respiratory equipment. |
| Spill Response | Evacuate area, absorb powder with inert material, seal for disposal. |
| Waste Disposal | Authorized hazardous‑waste incineration facility. |
Chemical Informatics
| Field | Value |
|---|---|
| SMILES | CC(C(=O)C1=CC=CC=C1Cl)NC |
| InChIKey | XZCOTRFYPMHQDA‑UHFFFAOYSA‑N |
| Molecular Mass | 197.66 g·mol⁻¹ |
| TPSA | 37 Ų |
| Rotatable Bonds | 4 |
| log P (calc.) | 2.3 |
| PubChem CID | 167931640 |
| ChemSpider ID | 98170661 |
| QSAR Relevance | Benchmark for halogenated β‑keto amines in computational toxicology studies |
Compliance Notice
⚠️ Controlled‑Substance Warning:
2‑Chloromethcathinone (2‑CMC) is a regulated synthetic cathinone.
Use is limited to licensed institutions for forensic, analytical, or computational research.
Possession or distribution outside authorized frameworks is a criminal offense.
This text is for educational and regulatory reference purposes — not marketing or promotion.
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