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Name
1-Benzylpiperazine
- EINECS 220-423-6
- CAS No. 110475-31-5
- Article Data6
- CAS DataBase
- Density 1.025 g/cm3
- Solubility
- Melting Point 167-168 °C
- Formula C11H16N2.HCl
- Boiling Point 272.1 °C at 760 mmHg
- Molecular Weight 212.722
- Flash Point 115.6 °C
- Transport Information
- Appearance Gray power
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms 4-Benzylpiperazine hydrochloride;1-(Phenylmethyl)-piperazine monohydrochloride;
- PSA 15.27000
- LogP 2.16050
1-Benzylpiperazine hydrochloride Specification
The systematic name of 1-Benzylpiperazine hydrochloride is 1-benzylpiperazine hydrochloride. With the CAS registry number 110475-31-5, it is also named as . The product's categories are Piperidines, Piperidones, Piperazines; Pyrans, Piperidines & Piperazines; Piperaizine; Piperazine Derivates; Pyrans, Piperidines & Piperazines. In addition, its molecular formula is C11H16N2.HCl and molecular weight is 212.72.
The other characteristics of 1-Benzylpiperazine hydrochloride can be summarized as: (1)ACD/LogP: 1.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.67; (4)ACD/LogD (pH 7.4): -0.56; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1.59; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 6.48 Å2; (13)Flash Point: 115.6 °C; (14)Enthalpy of Vaporization: 51.04 kJ/mol; (15)Boiling Point: 272.1 °C at 760 mmHg; (16)Vapour Pressure: 0.00619 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: Cl.c1c(cccc1)CN2CCNCC2
(2)InChI: InChI=1/C11H16N2.ClH/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13;/h1-5,12H,6-10H2;1H
(3)InChIKey: HRSFWIYFGGDGQO-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C11H16N2.ClH/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13;/h1-5,12H,6-10H2;1H
(5)Std. InChIKey: HRSFWIYFGGDGQO-UHFFFAOYSA-N
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