3,4-DINITROANILINE

The Benzenamine, 3,4-dinitro-, with CAS registry number 610-41-3, belongs to the following product categories: (1)Amines; (2)C2 to C6; (3)Nitrogen Compounds. It has the systematic name of 3,4-dinitroaniline. And the chemical formula of this chemical is C₆H₅N₃O₄.

Physical properties of Benzenamine, 3,4-dinitro-: (1)ACD/LogP: 1.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.98; (4)ACD/LogD (pH 7.4): 1.98; (5)ACD/BCF (pH 5.5): 18.89; (6)ACD/BCF (pH 7.4): 18.89; (7)ACD/KOC (pH 5.5): 285.17; (8)ACD/KOC (pH 7.4): 285.17; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 94.88 Å²; (13)Index of Refraction: 1.679; (14)Molar Refractivity: 43.58 cm³; (15)Molar Volume: 115.3 cm³; (16)Polarizability: 17.27×10^-24cm³; (17)Surface Tension: 79 dyne/cm; (18)Density: 1.586 g/cm³; (19)Flash Point: 220.3 °C; (20)Enthalpy of Vaporization: 69.78 kJ/mol; (21)Boiling Point: 440.6 °C at 760 mmHg; (22)Vapour Pressure: 5.81E-08 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The Benzenamine, 3,4-dinitro- irritates to eyes, respiratory system and skin. This chemical is toxic by inhalation, in contact with skin and if swallowed. And it has danger of cumulative effects. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice. After contact with skin, wash immediately with plenty of soap-suds. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1c(ccc(N)c1)[N+]([O-])=O
(2)InChI: InChI=1/C6H5N3O4/c7-4-1-2-5(8(10)11)6(3-4)9(12)13/h1-3H,7H2
(3)InChIKey: IPZPZSUDOPUDPM-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C6H5N3O4/c7-4-1-2-5(8(10)11)6(3-4)9(12)13/h1-3H,7H2
(5)Std. InChIKey: IPZPZSUDOPUDPM-UHFFFAOYSA-N