Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
1-(2-Chloro-4-nitrophenyl)piperazine |
EINECS | N/A |
CAS No. | 114878-60-3 | Density | 1.331 g/cm3 |
PSA | 61.09000 | LogP | 2.57480 |
Solubility | N/A | Melting Point |
105 °C |
Formula | C10H12ClN3O2 | Boiling Point | 411 °C at 760 mmHg |
Molecular Weight | 241.677 | Flash Point | 202.4 °C |
Transport Information | N/A | Appearance | Gray power |
Safety | Risk Codes |
Xi:Irritant; |
|
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
1-(2-Chloro-4-nitrophenyl)piperazine; |
Article Data | 5 |
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 C10H12ClN3O2 and 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