Molecular Structure of 2-Nitro-4-aminodiphenylamine (CAS NO.2784-89-6):
IUPAC Name: 2-nitro-1-N-phenylbenzene-1,4-diamine
Empirical Formula: C12H11N3O2
Molecular Weight: 229.2346
H bond acceptors: 5
H bond donors: 3
Freely Rotating Bonds: 4
Polar Surface Area: 52.3 Å2
Index of Refraction: 1.711
Molar Refractivity: 66.4 cm3
Molar Volume: 169.5 cm3
Surface Tension: 65.2 dyne/cm
Density: 1.351 g/cm3
Flash Point: 206.4 °C
Enthalpy of Vaporization: 67.1 kJ/mol
Boiling Point: 417.6 °C at 760 mmHg
Vapour Pressure: 3.49E-07 mmHg at 25°C
EINECS: 220-494-3
Melting Point: 228-231 °C
Classification Code: Skin / Eye Irritant
InChI
InChI=1/C12H11N3O2/c13-9-6-7-11(12(8-9)15(16)17)14-10-4-2-1-3-5-10/h1-8,14H,13H2
Smiles
O=[N+]([O-])c1c(Nc2ccccc2)ccc(N)c1
1. | eye-rbt 100 mg MLD | JACTDZ Journal of the American College of Toxicology. 15 (1996),320. | ||
2. | orl-rat LDLo:1250 mg/kg | JACTDZ Journal of the American College of Toxicology. 15 (1996),320. |
Moderately toxic by ingestion. An eye irritant. When heated to decomposition it emits toxic vapors of NOx.
2-Nitro-4-aminodiphenylamine , with CAS number of 2784-89-6, can be called 2-Nitro-N(sup 1)-phenyl-1,4-benzenediamine ; 4-Amino-2-nitrodiphenylamine ; p-Phenylenediamine, 2-nitro-N(sup 1)-phenyl- . It is a green-brown crystal powder.
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