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Piperazine,1-[1,1'-biphenyl]-3-yl-

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Name

Piperazine,1-[1,1'-biphenyl]-3-yl-

EINECS N/A
CAS No. 115761-61-0 Density 1.068 g/cm3
PSA 15.27000 LogP 3.15700
Solubility N/A Melting Point 69 °C
Formula C16H18N2 Boiling Point 430.8 °C at 760 mmHg
Molecular Weight 238.332 Flash Point 198.4 °C
Transport Information N/A Appearance N/A
Safety Risk Codes  Xi:Irritant;
Molecular Structure Molecular Structure of 115761-61-0 (1-(3-BIPHENYLYL)PIPERAZINE) Hazard Symbols IrritantXi
Synonyms

1-(Biphenyl-3-yl)piperazine;

Article Data 5

Piperazine,1-[1,1'-biphenyl]-3-yl- Specification

The Piperazine,1-[1,1'-biphenyl]-3-yl-, with its CAS registry number 115761-61-0, has the systematic name of 1-biphenyl-3-ylpiperazine. With the molecular foumula of C16H18N2, its formula weight is 238.33. Beside, it belongs to the product categories which include Piperaizine. When you are dealing with it, you should be careful. This chemical is irritant which may cause inflammation to the skin or other mucous membranes. 

The characteristics of Piperazine,1-[1,1'-biphenyl]-3-yl- are as follows: (1)ACD/LogP: 2.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.08; (4)ACD/LogD (pH 7.4): 1.66; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 5.52; (7)ACD/KOC (pH 5.5): 1.4; (8)ACD/KOC (pH 7.4): 53.69; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 6.48 ; (13)Index of Refraction: 1.581; (14)Molar Refractivity: 74.39 cm3; (15)Molar Volume: 223 cm3; (16)Polarizability: 29.49×10-24cm3; (17)Surface Tension: 40 dyne/cm; (18)Density: 1.068 g/cm3; (19)Flash Point: 198.4 °C; (20)Enthalpy of Vaporization: 68.63 kJ/mol; (21)Boiling Point: 430.8 °C at 760 mmHg; (22)Vapour Pressure: 1.26E-07 mmHg at 25°C.

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:c2cc(cc(c1ccccc1)c2)N3CCNCC3
(2)InChI:InChI=1/C16H18N2/c1-2-5-14(6-3-1)15-7-4-8-16(13-15)18-11-9-17-10-12-18/h1-8,13,17H,9-12H2
(3)InChIKey:MHBONQZDOYFHIB-UHFFFAOYAR
(4)Std. InChI:InChI=1S/C16H18N2/c1-2-5-14(6-3-1)15-7-4-8-16(13-15)18-11-9-17-10-12-18/h1-8,13,17H,9-12H2
(5)Std. InChIKey:MHBONQZDOYFHIB-UHFFFAOYSA-N

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