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| CAS No.: | 50606-58-1 |
|---|---|
| Name: | 1-Benzyl-3-piperidone hydrochloride |
| Molecular Structure: | |
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| Formula: | C12H16ClNO |
| Molecular Weight: | 225.718 |
| Synonyms: | 1-Benzyl-3-piperidinone hydrochloride;1-Benzylpiperidin-3-one monohydrochloride;Monohydrochloride 1-benzylpiperidin-3-one;N-Benzyl-3-piperidone hydrochloride;1-Benzyl-3-piperidone hydrochloride hydrate;1-Benzylpiperidin-3-one hydrochloride (1:1);3-piperidinone, 1-(phenylmethyl)-, hydrochloride (1:1); |
| EINECS: | 256-646-0 |
| Melting Point: | 170 °C |
| Boiling Point: | 294.6 °C at 760 mmHg |
| Flash Point: | 123.3 °C |
| Appearance: | cream to pale brown powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 36/37/38-20/21/22 |
| Safety: | 22-24/25-37/39-36-26 |
| PSA: | 29.54000 |
| LogP: | 2.52710 |
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Specification
The 1-Benzyl-3-piperidone hydrochloride, with the CAS registry number 50606-58-1 and EINECS registry number 256-646-0, has the systematic name and IUPAC name of 1-benzylpiperidin-3-one hydrochloride. It is a kind of cream to pale brown powder, and belongs to the following product categories: Heterocycles series; API intermediates; Piperidines; Building Blocks; Heterocyclic Building Blocks. And the molecular formula of this chemical is C12H16ClNO. What's more, it should be stored at 2-8°C.
The physical properties of 1-Benzyl-3-piperidone hydrochloride are as followings: (1)ACD/LogP: 1.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.51; (4)ACD/LogD (pH 7.4): 1.18; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 4.59; (7)ACD/KOC (pH 5.5): 21.64; (8)ACD/KOC (pH 7.4): 102.25; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 20.31 Å2; (13)Flash Point: 123.3 °C; (14)Enthalpy of Vaporization: 53.43 kJ/mol; (15)Boiling Point: 294.6 °C at 760 mmHg; (16)Vapour Pressure: 0.00161 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin, and it is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; Do not breathe dust and then try to avoid contacting with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: Cl.O=C2CN(Cc1ccccc1)CCC2
(2)InChI: InChI=1/C12H15NO.ClH/c14-12-7-4-8-13(10-12)9-11-5-2-1-3-6-11;/h1-3,5-6H,4,7-10H2;1H
(3)InChIKey: OVWSFXNSJDMRPV-UHFFFAOYAI