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5-(2-Nitrophenyl)-4H-1,2,4-triazol-3-amine

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Name

5-(2-Nitrophenyl)-4H-1,2,4-triazol-3-amine

EINECS N/A
CAS No. 59301-22-3 Density 1.535 g/cm3
PSA 114.14000 LogP 1.41540
Solubility N/A Melting Point N/A
Formula C8H7N5O2 Boiling Point 515.1 °C at 760 mmHg
Molecular Weight 205.176 Flash Point 265.3 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 59301-22-3 (5-(2-Nitrophenyl)-4H-1,2,4-triazol-3-amine) Hazard Symbols N/A
Synonyms

1H-1,2,4-Triazol-3-amine,5-(2-nitrophenyl)- (9CI);4H-1,2,4-triazol-3-amine, 5-(2-nitrophenyl)-;5-(2-Nitrophenyl)-4H-1,2,4-triazol-3-amine;

 

5-(2-Nitrophenyl)-4H-1,2,4-triazol-3-amine Specification

The 5-(2-Nitrophenyl)-4H-1,2,4-triazol-3-amine, with the CAS registry number 59301-22-3, is also called 4H-1,2,4-triazol-3-amine, 5-(2-nitrophenyl)-. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C8H7N5O2.

The characteristics of 5-(2-Nitrophenyl)-4H-1,2,4-triazol-3-amine are as followings: (1)ACD/LogP: 0.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.69; (4)ACD/LogD (pH 7.4): 0.69; (5)ACD/BCF (pH 5.5): 1.98; (6)ACD/BCF (pH 7.4): 1.98; (7)ACD/KOC (pH 5.5): 56.71; (8)ACD/KOC (pH 7.4): 56.7; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 79.77 Å2; (13)Index of Refraction: 1.71; (14)Molar Refractivity: 52.24 cm3; (15)Molar Volume: 133.6 cm3; (16)Polarizability: 20.71×10-24cm3; (17)Surface Tension: 88.5 dyne/cm; (18)Density: 1.535 g/cm3; (19)Flash Point: 265.3 °C; (20)Enthalpy of Vaporization: 78.69 kJ/mol; (21)Boiling Point: 515.1 °C at 760 mmHg; (22)Vapour Pressure: 1.01E-10 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [O-][N+](=O)c1ccccc1c2nc(nn2)N
(2)InChI: InChI=1/C8H7N5O2/c9-8-10-7(11-12-8)5-3-1-2-4-6(5)13(14)15/h1-4H,(H3,9,10,11,12)
(3)InChIKey: OXVOSTFDRAAYSZ-UHFFFAOYAU

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