3-CEC Crystal

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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 Å²
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 Å²
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.