2-CMC Crystal Powder

€15

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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 Å²
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 Å²
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.