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| CAS No.: | 175277-40-4 |
|---|---|
| Name: | 1-(1H-Pyrazol-5-yl)ethan-1-one hydrochloride |
| Molecular Structure: | |
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| Formula: | C5H6N2O.HCl |
| Molecular Weight: | 146.57 |
| Synonyms: | Ethanone,1-(1H-pyrazol-3-yl)-, monohydrochloride (9CI);1-(1H-Pyrazol-5-yl)-1-ethanonehydrochloride;3-Acetylpyrazole hydrochloride; |
| Density: | 1.19g/cm3 |
| Melting Point: | 150°C |
| Boiling Point: | 277.7 °C at 760 mmHg |
| Flash Point: | 125.9 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 45.75000 |
| LogP: | 1.41430 |
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Specification
The 1-(1H-Pyrazol-5-yl)ethan-1-one hydrochloride with the cas number 175277-40-4 is also called Ethanone,1-(1H-pyrazol-3-yl)-, hydrochloride (1:1). Its molecular formula is C5H6N2O.HCl. This chemical should be stored in dry and cool environment.
The properties of the chemical are: (1)ACD/LogP: -0.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.24; (4)ACD/LogD (pH 7.4): -0.24; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 17.72; (8)ACD/KOC (pH 7.4): 17.72; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 34.89 Å2; (13)Enthalpy of Vaporization: 51.63 kJ/mol; (14)Vapour Pressure: 0.00446 mmHg at 25°C.
While using this chemical, you should be very cautious. This chemical is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing, gloves and eye/face protection. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: Cl.O=C(c1ccnn1)C
(2)InChI: InChI=1/C5H6N2O.ClH/c1-4(8)5-2-3-6-7-5;/h2-3H,1H3,(H,6,7);1H
(3)InChIKey: MTFWBEDWXAHBNR-UHFFFAOYAS