Basic information
- Name:
Piperazine,1-(4-bromophenyl)-
- Superlist Name:
- 1-(4-Bromophenyl)piperazine
- CAS No.:
66698-28-0
- Molecular Structure:
- Formula:
- C10H13BrN2
- Molecular Weight:
- 241.13
- Synonyms:
- N-(4-Bromophenyl)piperazine;1-(4-Bromophenyl)piperazine;
- Density:
- 1.386 g/cm3
- Melting Point:
- 93-94 °C
- Boiling Point:
- 353.3 °C at 760 mmHg
- Flash Point:
- 167.5 °C
- Hazard Symbols:
Xi
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Specification
This product is an organic compound with the formula C10H13BrN2. The IUPAC name of this chemical is 1-(4-bromophenyl)piperazine. With the CAS registry number 66698-28-0, it is also named as Piperazine, 1-(4-bromophenyl)-. The product's categories are Heterocycles; Pharmacetical; Piperaizine. In addition, the molecular weight is 241.13.
The other characteristics of 1-(4-Bromophenyl)piperazine can be summarized as: (1)ACD/LogP: 1.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.87; (4)ACD/LogD (pH 7.4): 0.75; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.17; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 18.5; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 6.48 Å2; (13)Index of Refraction: 1.575; (14)Molar Refractivity: 57.49 cm3; (15)Molar Volume: 173.9 cm3; (16)Polarizability: 22.79×10-24 cm3; (17)Surface Tension: 40.9 dyne/cm; (18)Density: 1.386 g/cm3; (19)Flash Point: 167.5 °C; (20)Enthalpy of Vaporization: 59.82 kJ/mol; (21)Boiling Point: 353.3 °C at 760 mmHg; (22)Vapour Pressure: 3.62E-05 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:Brc1ccc(cc1)N2CCNCC2
2. InChI:InChI=1/C10H13BrN2/c11-9-1-3-10(4-2-9)13-7-5-12-6-8-13/h1-4,12H,5-8H2
3. InChIKey:PJHPFAFEJNBIDC-UHFFFAOYAV
4. Std. InChI:InChI=1S/C10H13BrN2/c11-9-1-3-10(4-2-9)13-7-5-12-6-8-13/h1-4,12H,5-8H2
5. Std. InChIKey:PJHPFAFEJNBIDC-UHFFFAOYSA-N
