The 2-Methoxy-5-nitroaniline hydrochloride, with the cas registry number 67827-72-9 and EINECS registry number 267-234-5, is also called 2-Methoxy-5-nitroanilinium chloride. And the molecular formula of the chemical is C7H8N2O3.HCl.
The characteristics of this chemical are as followings: (1)ACD/LogP: 1.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.69; (4)ACD/LogD (pH 7.4): 1.69; (5)ACD/BCF (pH 5.5): 11.37; (6)ACD/BCF (pH 7.4): 11.38; (7)ACD/KOC (pH 5.5): 198.3; (8)ACD/KOC (pH 7.4): 198.47; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 58.29 Å2; (13)Flash Point: 166.6 °C; (14)Enthalpy of Vaporization: 59.65 kJ/mol; (15)Boiling Point: 351.8 °C at 760 mmHg; (16)Vapour Pressure: 4.01E-05 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Cl.[O-][N+](=O)c1ccc(OC)c(N)c1
(2)InChI: InChI=1/C7H8N2O3.ClH/c1-12-7-3-2-5(9(10)11)4-6(7)8;/h2-4H,8H2,1H3;1H
(3)InChIKey: JBBNYKPRONOPHN-UHFFFAOYAJ
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