4-[3,5-bis(trifluoromethyl)phenyl]-3-chloro-2-butanone CAS 439094-40-3
| CAS No. | 439094-40-3 |
| Molecular Formula | C12H9ClF6O |
| Molecular Weight | 318.64 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 4-[3,5-bis(trifluoromethyl)phenyl]-3-chloro-2-butanone.
4-[3,5-bis(trifluoromethyl)phenyl]-3-chloro-2-butanone (CAS 439094-40-3) is a high-purity analytical reference standard with the molecular formula C12H9ClF6O and a molecular weight of 318.64 g/mol.
Structurally, 4-[3,5-bis(trifluoromethyl)phenyl]-3-chloro-2-butanone (C12H9ClF6O) contains a hydroxyl group, an ether linkage, fluorine/chlorine substitution, an aromatic ring system. The molecule exhibits a degree of unsaturation (DBE) of 5.0, corresponding to approximately 5 ring(s) or double-bond equivalent(s). With a molecular weight of 318.64 g/mol, it falls into the moderately-high-molecular-weight range. Halogen substitution (F/Cl/Br/I) produces a distinctive isotope pattern in mass spectrometry, a valuable aid for qualitative confirmation.
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 | C12H9ClF6O |
| Molecular Weight | 318.64 g/mol |
| Appearance | Off-white to pale yellow crystalline powder. (slight halide-like odor, low volatility) |
| Purity | 97%+ |
| Storage | Store at room temperature |
| Solubility (reference) | Soluble in chloroform, dichloromethane, ethyl acetate, DMSO |
| Stability | May oxidize slowly on prolonged air exposure |
| Degree of Unsaturation (DBE) | 5.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 2025 |
| Halogen Content | F/Cl-containing |
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Recommended Standards
- 3-Chloro-2-(4-nitrophenoxy)-5-(trifluoromethyl)pyridine (CAS 91618-22-3)
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- 3-Chloro-1-(4-nitrophenyl)-5-(trifluoromethyl)pyridin-2-one (CAS 1984149-71-4)
- Methyl 5-(chlorosulfonyl)-2-(trifluoromethoxy)benzoate (CAS 2137562-31-1)
- Methyl 4-(4-methoxyphenyl)-2-nitrobenzoate (CAS 887243-25-6)
- Benzonitrile, 3-bromo-4-(4-formyl-2-methoxyphenoxy)- (CAS 1055361-87-9)
- 1-(3-Methoxy-4-nitrophenyl)-N,N-dimethylpiperidin-4-amine (CAS 1089279-90-2)
- 4-Bromo-2-(pyridin-4-ylmethoxy)pyridine (CAS 2090153-40-3)
- 2-Bromo-3-fluoroaniline hydrochloride (CAS 118313-87-4)
- 4-(4-(Benzyloxy)-2-methylbenzoyl)-3-hydroxy-1-(pyridin-3-ylmethyl)-5-(pyridin-4-yl)-1H-pyrrol-2(5H)-one (CAS 497942-47-9)
- 1-(Prop-1-en-1-yl)adamantane (CAS 150587-69-2)
- N-(benzo[d][1,3]dioxol-5-yl)-2-(4-(5-chloro-2-methylphenyl)piperazin-1-yl)acetamide (CAS 499197-54-5)
- 3-(3-(5-Methylthiophen-2-yl)-1,2,4-oxadiazol-5-yl)aniline (CAS 1018131-31-1)
- Peptide Impurity 28 (CAS 1350456-64-2)
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