CAS No.114878-60-3,1-(2-CHLORO-4-NITROPHENYL)-PIPERAZINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	114878-60-3
Name:	1-(2-CHLORO-4-NITROPHENYL)-PIPERAZINE
Article Data:	5

Formula:	C₁₀H₁₂ClN₃O₂
Molecular Weight:	241.677
Synonyms:	1-(2-Chloro-4-nitrophenyl)piperazine;
Density:	1.331 g/cm³
Melting Point:	105 °C
Boiling Point:	411 °C at 760 mmHg
Flash Point:	202.4 °C
Appearance:	Gray power
Hazard Symbols:	Xi
Risk Codes:	Xi:Irritant; "> Xi:Irritant;
PSA:	61.09000
LogP:	2.57480

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Specification

The Piperazine,1-(2-chloro-4-nitrophenyl)-, with its CAS registry number 114878-60-3, has the IUPAC name of 1-(2-chloro-4-nitrophenyl)piperazine. Besides, this chemical has the molecular foumula of C₁₀H₁₂ClN₃O₂and the molecular weight of 241.67. And this chemical belongs to the product categories which include Amines and Anilines; Heterocycles; Piperaizine; API intermediates. In addition, this chemical is irritant and may cause inflammation to the skin or other mucous membranes.

The characteristics of Piperazine,1-(2-chloro-4-nitrophenyl)- are as follows: (1)ACD/LogP: 2.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.31; (4)ACD/LogD (pH 7.4): 2.02; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 14.42; (7)ACD/KOC (pH 5.5): 3.17; (8)ACD/KOC (pH 7.4): 159.32; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 52.3 Å²; (13)Index of Refraction: 1.589; (14)Molar Refractivity: 61.24 cm³; (15)Molar Volume: 181.5 cm³; (16)Polarizability: 24.27×10^-24cm³; (17)Surface Tension: 50.1 dyne/cm; (18)Density: 1.331 g/cm³; (19)Flash Point: 202.4 °C; (20)Enthalpy of Vaporization: 66.34 kJ/mol; (21)Boiling Point: 411 °C at 760 mmHg; (22)Vapour Pressure: 5.78E-07 mmHg at 25°C; (23)Exact Mass: 241.061804; (24)MonoIsotopic Mass: 241.061804; (25)Topological Polar Surface Area: 61.1; (26)Heavy Atom Count: 16; (27)Complexity: 253; (28)Covalently-Bonded Unit Count: 1; (29)Feature 3D Acceptor Count: 2; (30)Feature 3D Donor Count: 1; (31)Feature 3D Anion Count: 1; (32)Feature 3D Cation Count: 2; (33)Feature 3D Ring Count: 2.

What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: C1CN(CCN1)C2=C(C=C(C=C2)[N+](=O)[O-])Cl
(2)InChI: InChI=1S/C10H12ClN3O2/c11-9-7-8(14(15)16)1-2-10(9)13-5-3-12-4-6-13/h1-2,7,12H,3-6H2
(3)InChIKey: JNUWBYPJOBSXDN-UHFFFAOYSA-N