5-(3-Chlorophenyl)-4-(1H-1,2,4-triazol-1-yl)cyclohexane-1,3-dione CAS 439110-59-5
| CAS No. | 439110-59-5 |
| Molecular Formula | C14H12ClN3O2 |
| Molecular Weight | 289.72 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
Under current pharmacopoeial and regulatory frameworks, quality-control requirements for this class of reference material explicitly involve the control of targets including 5-(3-Chlorophenyl)-4-(1H-1,2,4-triazol-1-yl)cyclohexane-1,3-dione.
5-(3-Chlorophenyl)-4-(1H-1,2,4-triazol-1-yl)cyclohexane-1,3-dione (CAS 439110-59-5) is a high-purity analytical reference standard with the molecular formula C14H12ClN3O2 and a molecular weight of 289.72 g/mol.
Owing to a nitrogen-containing heterocyclic scaffold, an amide group, a hydroxyl group, an ether linkage, chlorine substitution, 5-(3-Chlorophenyl)-4-(1H-1,2,4-triazol-1-yl)cyclohexane-1,3-dione is typically pale yellow to yellow crystalline powder. Its solid-state physicochemical attributes — including a molecular weight of 289.72 g/mol — guide the selection of appropriate sample preparation and analytical techniques. Nitrogen-containing functional groups confer excellent ionization efficiency in positive-ion electrospray (ESI) mode, making the compound well suited to LC-MS/MS analysis.
Recommended for analytical method development and validation; each product is supplied with a full Certificate of Analysis (COA) ensuring ISO 17034 metrological traceability.
The assigned purity is verified by mass-balance and quantitative NMR (qNMR) approaches, with the expanded uncertainty reported at a 95% confidence level (k=2). Batch homogeneity and stability are independently assessed for every lot.
Physical & Chemical Properties
| Molecular Formula | C14H12ClN3O2 |
| Molecular Weight | 289.72 g/mol |
| Appearance | Pale yellow to yellow crystalline powder. (slight halide-like odor) |
| Purity | 97%+ |
| Storage | Store at 2-8°C, protect from light, keep sealed and dry, keep tightly closed to prevent evaporation |
| Solubility (reference) | Soluble in DMSO, DMF, methanol |
| Stability | May oxidize slowly on prolonged air exposure; Light-sensitive; avoid direct strong light; Hygroscopic; reseal immediately after opening; Contains ester bond; hydrolyzes under strong alkaline conditions |
| Degree of Unsaturation (DBE) | 10.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 2025 |
| Halogen Content | Cl-containing |
| Nitrogen Atoms | 3 |
Related Chlorophenyl Standards
- 2-((3-(3-Chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy)ethan-1-amine (CAS 1204296-29-6)
- 2-((3-(2-Chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy)ethan-1-amine (CAS 1204296-49-0)
- 2-((3-(4-Chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy)ethan-1-amine (CAS 1204296-51-4)
- 5-(4-Chlorophenyl)-4-(1H-1,2,4-triazol-1-yl)cyclohexane-1,3-dione (CAS 439121-26-3)
- (2Z)-3-(4-Chlorophenyl)-N-(5-fluoro-2-methylphenyl)prop-2-enamide (CAS 331461-55-3)
- 3-(4-Chlorophenyl)-N-(3-Fluorophenyl)-2-Methylprop-2-Enamide (CAS 76691-26-4)
- 2-(2-((3-Chlorophenyl)carbamoyl)phenyl)acetic acid (CAS 38370-63-7)
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Recommended Standards
- 4-Chloro-2-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrazine (CAS 950277-78-8)
- 4-Chloro-2-(2,4-dimethoxyphenyl)-1H-imidazo[4,5-c]pyridine (CAS 87359-56-6)
- 5-Chloro-7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidine (CAS 371171-20-9)
- 4-Amino-5-(2-chloroethyl)-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one (CAS 90301-75-0)
- 8,9-Dihydrothieno[2,3-h][1,6]naphthyridin-5-amine (CAS 158581-25-0)
- n-(Benzo[d][1,3]dioxol-5-yl)-2-((4-methyl-5-(trifluoromethyl)-4h-1,2,4-triazol-3-yl)thio)acetamide (CAS 256955-19-8)
- Sulfo EGS (CAS 142702-32-7)
- (E)-N-(2-Acetamidophenyl)-3-ethoxyacrylamide (CAS 81840-10-0)
- (3R,4S)-rel-1-(tert-Butoxycarbonyl)-4-(6-methoxypyridin-3-yl)pyrrolidine-3-carboxylic acid (CAS 1392213-90-9)
- 2-(3-(Hydroxymethyl)-4-(8-((5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino)imidazo[1,2-b]pyridazin-6-yl)pyridin-2-yl)-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1(2H)-one (CAS 1433820-83-7)
- Felodipine Impurity 32 (CAS CATO-C4X-109432)
- 1-(3,4-Dimethylphenyl)ethane-1-sulfonyl chloride (CAS 1250621-18-1)
- 2,2,5,5-Tetramethyl-1,3-dioxane-4,6-dione (CAS 15568-97-5)
- Semaglutide impurity 37 (CAS CATO-C4X-222637)
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