5-Chloromethyl-2H-1,2,4-triazolin-3-one
- Product Name
- 5-Chloromethyl-2H-1,2,4-triazolin-3-one
- CAS No.
- 252742-72-6
- Chemical Name
- 5-Chloromethyl-2H-1,2,4-triazolin-3-one
- Synonyms
- 5-(chloromethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one;3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one;3-Chloromethyl-1,2,4-triazol-5-one;3-Chloromethyl-1,2,4-triazolin-5-one;CjH4CIN3O;-5(4H)-one;Aprepitant Impurity 51;5-Chloromethyl-1H-[1,2,4]triazol-3-ol;5-(Chloromethyl)-4h-1,2,4-triazol-3-ol;5-ChloroMethyl-2H-1,2,4-triazolin-3-one
- CBNumber
- CB0273237
- Molecular Formula
- C3H4ClN3O
- Formula Weight
- 133.54
- MOL File
- 252742-72-6.mol
5-Chloromethyl-2H-1,2,4-triazolin-3-one Property
- Melting point:
- 199°C(lit.)
- Density
- 1.83±0.1 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- pka
- 7.46±0.20(Predicted)
- color
- White to Almost white
- InChI
- InChI=1S/C3H4ClN3O/c4-1-2-5-3(8)7-6-2/h1H2,(H2,5,6,7,8)
- InChIKey
- ZLRBJVJEQXBAAI-UHFFFAOYSA-N
- SMILES
- N1C(CCl)=NC(=O)N1
- CAS DataBase Reference
- 252742-72-6
Safety
- RIDADR
- UN 3261 8/PG II
- HazardClass
- 8
- PackingGroup
- II
- HS Code
- 2914390090
Hazard and Precautionary Statements (GHS)
- Symbol(GHS)
-
- Signal word
- Danger
- Hazard statements
-
H290May be corrosive to metals
H314Causes severe skin burns and eye damage
- Precautionary statements
-
P234Keep only in original container.
P260Do not breathe dust/fume/gas/mist/vapours/spray.
P264Wash hands thoroughly after handling.
P264Wash skin thouroughly after handling.
P280Wear protective gloves/protective clothing/eye protection/face protection.
P301+P330+P331IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P303+P361+P353IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P363Wash contaminated clothing before reuse.
P390Absorb spillage to prevent material damage.
P405Store locked up.
P406Store in corrosive resistant/… container with a resistant inner liner.
P501Dispose of contents/container to..…
N-Bromosuccinimide Price
- Product number
- C3094
- Product name
- 3-(Chloromethyl)-1,2,4-triazolin-5-one
- Purity
- >98.0%(HPLC)(T)
- Packaging
- 1g
- Price
- $82
- Updated
- 2025/07/31
- Product number
- C3094
- Product name
- 3-(Chloromethyl)-1,2,4-triazolin-5-one
- Purity
- >98.0%(HPLC)(T)
- Packaging
- 5g
- Price
- $248
- Updated
- 2025/07/31
- Product number
- C369885
- Product name
- 5-Chloromethyl-2H-1,2,4-triazolin-3-one
- Packaging
- 10mg
- Price
- $65
- Updated
- 2021/12/16
- Product number
- AK-72884
- Product name
- 3-(Chloromethyl)-1H-1,2,4-triazol-5(4H)-one
- Purity
- 97%
- Packaging
- 5g
- Price
- $29
- Updated
- 2021/12/16
- Product number
- FC72032
- Product name
- 3-(Chloromethyl)-1H-1,2,4-triazol-5(4H)-one
- Packaging
- 1g
- Price
- $60
- Updated
- 2021/12/16
5-Chloromethyl-2H-1,2,4-triazolin-3-one Chemical Properties,Usage,Production
Chemical Properties
White to Almost white powder to crystal
Uses
5-Chloromethyl-2H-1,2,4-triazolin-3-one is an intermediate used in the synthesis of Aprepitant (A729800) and Fosaprepitant, used as antiemetic drugs.
Application
3-Chloromethyl-1,2,4-triazolin-5-one is an intermediate in organic synthesis and pharmaceutical intermediate, which can be used in laboratory R&D synthesis process and chemical biological R&D process.
Hazard
5-Chloromethyl-2H-1,2,4-triazolin-3-one is a hazardous chemical that is corrosive to metals, irritating to the eyes and skin, and may cause respiratory irritation.
Synthesis
563-41-7
74974-54-2
252742-72-6
4.0 g of aminourea hydrochloride, 9.67 mL of 2-chloro-1,1,1-trimethoxyethane and 40 mL of methanol were mixed in a reaction vial and the reaction was stirred at room temperature for 3 days. Subsequently, 3.5 mL of 2-chloro-1,1,1-trimethoxyethane was added to the reaction system to ensure complete reaction. Upon completion of the reaction, the reaction mixture was concentrated under reduced pressure to remove the solvent. The concentrated crude product was extracted by partitioning between ethyl acetate and 1N hydrochloric acid solution. The organic phase was separated and washed twice with 1N hydrochloric acid solution. All aqueous phase extracts were combined and then extracted five times with ethyl acetate. All organic phases were combined, dried over anhydrous sodium sulfate, filtered to remove the desiccant and the filtrate was concentrated under reduced pressure. The resulting solid was ground with ethyl acetate to give 5-chloromethyl-2,4-dihydro[1,2,4]triazol-3-one, and the product could be used in subsequent reactions without further purification. Yield: 2.97 g (62% yield). The product was characterized by 1H NMR (500 MHz, DMSO-d6): δ 4.49 (2H, s), 11.55 (1H, br.s), 11.70 (1H, br.s).
References
[1] Tetrahedron Letters, 2000, vol. 41, # 44, p. 8661 - 8664
[2] Patent: US2012/28939, 2012, A1. Location in patent: Page/Page column 27
[3] Patent: WO2011/92128, 2011, A1. Location in patent: Page/Page column 51-52
[4] Patent: WO2014/139328, 2014, A1. Location in patent: Page/Page column 614
[5] Patent: WO2006/133426, 2006, A2. Location in patent: Page/Page column 276
5-Chloromethyl-2H-1,2,4-triazolin-3-one Preparation Products And Raw materials
Raw materials
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View Lastest Price from 5-Chloromethyl-2H-1,2,4-triazolin-3-one manufacturers
- Product
- 3-Chloromethyl-1,2,4-triazolin-5-one 252742-72-6
- Price
- US $50.00/kg
- Min. Order
- 1kg
- Purity
- 99
- Supply Ability
- 5000
- Release date
- 2024-12-06
- Product
- 5-Chloromethyl-2H-1,2,4-triazolin-3-one 252742-72-6
- Price
- US $0.00/kg
- Min. Order
- 1kg
- Purity
- 98%
- Supply Ability
- 5 MTs
- Release date
- 2024-05-11
- Product
- 3-Chloromethyl-1,2,4-triazolin-5-one 252742-72-6
- Price
- US $0.00-0.00/KG
- Min. Order
- 1KG
- Purity
- 99%
- Supply Ability
- ≥1kg
- Release date
- 2023-07-18