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1,3-Benzenediamine,4-(2-phenyldiazenyl)- (495-54-5)

Identification
Name:1,3-Benzenediamine,4-(2-phenyldiazenyl)-
Synonyms:1,3-Benzenediamine,4-(phenylazo)- (9CI);C.I. Solvent Orange 3 (8CI);2,4-Diaminoazobenzene;4-(Phenylazo)-1,3-phenylenediamine;Azobenzene-2,4-diamine;C.I. 11270:1;Chrysoidine Base;Chrysoidine Base A;Chrysoidine Base B;Chrysoidine G Base;Chrysoidine J Base;Chrysoidine Y Base;Chrysoidine Y Base New;Chrysoidine YDBase;Fat Brown GG;Grasan Chrysoidine;NSC 3273;Neptune Orange Base 206;Solvent Orange 3;Waxoline Orange Y;
CAS:495-54-5
EINECS: 207-803-7
Molecular Formula: C12H12N4
Molecular Weight: 212.25
InChI: InChI=1/C12H12N4/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10/h1-8H,13-14H2/b16-15+
Molecular Structure: (C12H12N4) 1,3-Benzenediamine,4-(phenylazo)- (9CI);C.I. Solvent Orange 3 (8CI);2,4-Diaminoazobenzene;4-(Phenyla...
Properties
Flash Point: 214.8 ºC
Boiling Point: 431.6 ºC at 760 mmHg
Density:1.23 g/cm3
Refractive index:1.65
Solubility:@ 15 DEG C: WATER 5.5%, CELLOSOLVE 6.0%, ABSOLUTE ETHANOL 4.75%, ANHYDROUS ETHYLENE GLYCOL 9.5%, XYLENE 0.005%; SLIGHTLY SOL IN ACETONE; PRACTICALLY INSOL IN BENZENE
Soluble in water and oxygenated solvents
In water = 20 mg/l; in ethanol = 9 mg/l; in methyl Cellosolve = 20 mg/l
Specification:

The Diaminoazobenzene is an organic compound with the formula C12H12N4. The IUPAC name of this chemical is 4-phenyldiazenylbenzene-1,3-diamine. With the CAS registry number 495-54-5, it is also named as Chrysoidine free base; 4-(Phenylazo)-1,3-phenylenediamine. The product's categories is organic. When heated to decomposition it emits toxic fumes of NOx. In addition, this chemical should be sealed in the container which should be palced in the cool and sry aera.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.09; (2)ACD/LogD (pH 5.5): 2.08; (3)ACD/LogD (pH 7.4): 2.09; (4)ACD/BCF (pH 5.5): 22.56; (5)ACD/KOC (pH 5.5): 323.38; (6)ACD/KOC (pH 7.4): 324.88; (7)#H bond acceptors: 4; (8)#H bond donors: 4; (9)#Freely Rotating Bonds: 4; (10)Index of Refraction: 1.65; (11)Molar Refractivity: 62.68 cm3; (12)Molar Volume: 171.7 cm3; (13)Polarizability: 24.85×10-24 cm3; (14)Surface Tension: 52.3 dyne/cm; (15)Enthalpy of Vaporization: 68.72 kJ/mol; (16)Vapour Pressure: 1.19E-07 mmHg at 25°C; (17)Rotatable Bond Count: 2; (18)Tautomer Count: 12; (19)Exact Mass: 212.106196; (20)MonoIsotopic Mass: 212.106196; (21)Topological Polar Surface Area: 76.8; (22)Heavy Atom Count: 16.

Uses of Diaminoazobenzene: It can be used in the production of 2-phenyl-2H-benzo[1,2,3]triazol-5-ylamine. This reaction needs reagent O2, CuCl, pyridine and solvent ethanol, H2O at temperature of 40 °C. The yield is 91.9%.

People can use the following data to convert to the molecule structure. 
1. SMILES: N(=N/c1ccc(cc1N)N)\c2ccccc2;
2. InChI: InChI=1/C12H12N4/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10/h1-8H,13-14H2/b16-15+.

The following are the toxicity data which has been tested. 

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo oral 1667mg/kg (1667mg/kg)   Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 195, Pg. 295, 1940.
mouse LDLo subcutaneous 1667mg/kg (1667mg/kg)   Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 195, Pg. 295, 1940.
rat LD50 oral 1650mg/kg (1650mg/kg)   "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 1308, 1986.

Report:

The Diaminoazobenzene is an organic compound with the formula C12H12N4. The IUPAC name of this chemical is 4-phenyldiazenylbenzene-1,3-diamine. With the CAS registry number 495-54-5, it is also named as Chrysoidine free base; 4-(Phenylazo)-1,3-phenylenediamine. The product's categories is organic. When heated to decomposition it emits toxic fumes of NOx. In addition, this chemical should be sealed in the container which should be palced in the cool and sry aera.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.09; (2)ACD/LogD (pH 5.5): 2.08; (3)ACD/LogD (pH 7.4): 2.09; (4)ACD/BCF (pH 5.5): 22.56; (5)ACD/KOC (pH 5.5): 323.38; (6)ACD/KOC (pH 7.4): 324.88; (7)#H bond acceptors: 4; (8)#H bond donors: 4; (9)#Freely Rotating Bonds: 4; (10)Index of Refraction: 1.65; (11)Molar Refractivity: 62.68 cm3; (12)Molar Volume: 171.7 cm3; (13)Polarizability: 24.85×10-24 cm3; (14)Surface Tension: 52.3 dyne/cm; (15)Enthalpy of Vaporization: 68.72 kJ/mol; (16)Vapour Pressure: 1.19E-07 mmHg at 25°C; (17)Rotatable Bond Count: 2; (18)Tautomer Count: 12; (19)Exact Mass: 212.106196; (20)MonoIsotopic Mass: 212.106196; (21)Topological Polar Surface Area: 76.8; (22)Heavy Atom Count: 16.

Uses of Diaminoazobenzene: It can be used in the production of 2-phenyl-2H-benzo[1,2,3]triazol-5-ylamine. This reaction needs reagent O2, CuCl, pyridine and solvent ethanol, H2O at temperature of 40 °C. The yield is 91.9%.

People can use the following data to convert to the molecule structure. 
1. SMILES: N(=N/c1ccc(cc1N)N)\c2ccccc2;
2. InChI: InChI=1/C12H12N4/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10/h1-8H,13-14H2/b16-15+.

The following are the toxicity data which has been tested. 

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo oral 1667mg/kg (1667mg/kg)   Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 195, Pg. 295, 1940.
mouse LDLo subcutaneous 1667mg/kg (1667mg/kg)   Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 195, Pg. 295, 1940.
rat LD50 oral 1650mg/kg (1650mg/kg)   "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 1308, 1986.

Flash Point: 214.8 ºC
Color: REDDISH-BROWN CRYSTALLINE POWDER
Red-brown powder
Burgundy crystalline powder
Safety Data
 

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