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81424-66-0

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Basic Information
CAS No.: 81424-66-0
Name: 5-chloro-N-(2-chloro-4-nitrophenyl)salicylamide, compound with piperazine (2:1)
Molecular Structure:
Molecular Structure of 81424-66-0 (5-chloro-N-(2-chloro-4-nitrophenyl)salicylamide, compound with piperazine (2:1))
Formula: 2(C13H8Cl2N2O4).C4H10N2
Molecular Weight: 740.3748
Synonyms: 5-Chloro-N-(2-chloro-4-nitrophenyl)salicylamide, compound with piperazine (2:1);
EINECS: 279-760-2
Boiling Point: 788.7 °C at 760 mmHg
Flash Point: 430.8 °C
PSA: 221.34000
LogP: 9.37020
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Specification

The 5-Chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-benzamide compound with piperazine (2:1), with the CAS registry number 81424-66-0 and EINECS registry number 279-760-2, has the systematic name and IUPAC name of 5-chloro-N-(2-chloro-4-nitro-phenyl)-2-hydroxy-benzamide; piperazine. And the molecular formula of the chemical is 2(C13H8Cl2N2O4).C4H10N2.

The characteristics of this chemical are as followings: (1)ACD/LogP: 9.64; (2)# of Rule of 5 Violations: 4; (3)ACD/LogD (pH 5.5): 6.4; (4)ACD/LogD (pH 7.4): 7.07; (5)#H bond acceptors: 14; (6)#H bond donors: 6; (7)#Freely Rotating Bonds: 8; (8)Polar Surface Area: 214.36 Å2; (9)Flash Point: 430.8 °C; (10)Enthalpy of Vaporization: 118.73 kJ/mol; (11)Boiling Point: 788.7 °C at 760 mmHg; (12)Vapour Pressure: 8.01E-26 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1cc(c(O)cc1)C(=O)Nc2ccc(cc2Cl)[N+]([O-])=O.Clc1cc(c(O)cc1)C(=O)Nc2ccc(cc2Cl)[N+]([O-])=O.C1CNCCN1
(2)InChI: InChI=1/2C13H8Cl2N2O4.C4H10N2/c2*14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15;1-2-6-4-3-5-1/h2*1-6,18H,(H,16,19);5-6H,1-4H2
(3)InChIKey: POTQQSHAVRUBPV-UHFFFAOYAR