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12223-22-2

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Basic Information
CAS No.: 12223-22-2
Name: Disperse Orange 25
Molecular Structure:
Molecular Structure of 12223-22-2 (Disperse Orange 25)
Formula: C17H17N5O2
Molecular Weight: 323.34900
Synonyms: Orange H3R
Density: 1.19
Melting Point: 155-160 oC (subl.)
Boiling Point: 555 ºC at 760 mmHg
Flash Point: 289.5 ºC
Appearance: Colorless transparent liquid
PSA: 97.57000
LogP: 5.27338
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Specification

The Solvent Orange 105, with the cas registry number 12223-22-2, has the IUPAC name of 3-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]propanenitrile.

The characteristics of this chemical are as follows: (1)ACD/LogP: 4.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.68; (4)ACD/LogD (pH 7.4): 4.68; (5)ACD/BCF (pH 5.5): 2112.21; (6)ACD/BCF (pH 7.4): 2114.24; (7)ACD/KOC (pH 5.5): 8343.01; (8)ACD/KOC (pH 7.4): 8351.03; (9)#H bond acceptors: 7; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 97.57; (13)Index of Refraction: 1.605; (14)Molar Refractivity: 93.24 cm3; (15)Molar Volume: 270.7 cm3; (16)Polarizability: 36.96 ×10-24 cm3; (17)Surface Tension: 50 dyne/cm; (18)Density: 1.19 g/cm3; (19)Flash Point: 289.5 °C; (20)Enthalpy of Vaporization: 83.62 kJ/mol; (21)Boiling Point: 555 °C at 760 mmHg; (22)Vapour Pressure: 2.34E-12 mmHg at 25°C; (23)Exact Mass: 323.138225; (24)MonoIsotopic Mass: 323.138225; (25)Topological Polar Surface Area: 97.6; (26)Heavy Atom Count: 24; (27)Formal Charge: 0; (28)Complexity: 465.

Additionally, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CCN(CCC#N)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-]
(2)InChI: InChI=1S/C17H17N5O2/c1-2-21(13-3-12-18)16-8-4-14(5-9-16)19-20-15-6-10-17
(11-7-15)22(23)24/h4-11H,2-3,13H2,1H3
(3)InChIKey: ZSPPPAFDNHYXNW-UHFFFAOYSA-N 

Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mammal (species unspecified) LD50 oral > 10gm/kg (10000mg/kg)   Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 27(3), Pg. 52, 1983.
mouse LD50 intraperitoneal 780mg/kg (780mg/kg)   Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 27(3), Pg. 52, 1983.
rat LD50 intraperitoneal 3060mg/kg (3060mg/kg)   Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 27(3), Pg. 52, 1983.