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Ethanol,2-[[4-[2-(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]methylamino]- (6232-56-0)

Identification
Name:Ethanol,2-[[4-[2-(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]methylamino]-
Synonyms:C.I.Disperse Orange 5 (6CI,7CI,8CI);Ethanol, 2-[[4-[(2,6-dichloro-4-nitrophenyl)azo]phenyl]methylamino]-(9CI);Amacel Fast Brown 3R;Amacel Orange BL;Amacron Orange LS;Artisil BrownH;C.I. 11100;Celliton Discharge Brown 3RL;Celliton Fast Brown 3R;CellitonFast Brown 3RA-CF;Cibacet Brown 4RN;Cilla Fast Brown 3R;Diacelliton FastBrown 3R;Disperse Orange 5;Disperse Red Brown;Dispersol Fast Orange Brown R;Dispersol Fast Orange Brown RN;Eastone Brown 2R;Fenacet Fast Brown 3R;Kayalon Fast Brown R;Lenra Orange BL;Microsetile Brown 3R;Miketon Fast Brown3R;Miketon Polyester Brown 3R;Nacelan Brown 2R;Palanil Brown 3R;SamaronBrown 3R;Samaron Brown GR;Serisol Fast Brown 3RD;Supracet Fast Brown 3R;Tersetile 3RL;Tersetile Brown 3R;Vonteryl Brown 6R;
CAS:6232-56-0
EINECS: 228-340-7
Molecular Formula: C15H14Cl2N4O3
Molecular Weight: 369.2
InChI: InChI=1/C15H14Cl2N4O3/c1-20(6-7-22)11-4-2-10(3-5-11)18-19-15-13(16)8-12(21(23)24)9-14(15)17/h2-5,8-9,22H,6-7H2,1H3/b19-18+
Molecular Structure: (C15H14Cl2N4O3) C.I.Disperse Orange 5 (6CI,7CI,8CI);Ethanol, 2-[[4-[(2,6-dichloro-4-nitrophenyl)azo]phenyl]methylami...
Properties
Density:1.43 g/cm3
Refractive index:1.634
Specification:

The Disperse Orange 5, with the CAS registry number 6232-56-0 and EINECS registry number 228-340-7, has the systematic name of 2-[{4-[(E)-(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl}(methyl)amino]ethanol. It belongs to the product category of Organics. And the molecular formula of the chemical is C15H14Cl2N4O3.

The characteristics of Disperse Orange 5 are as followings: (1)ACD/LogP: 5.34; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.34; (4)ACD/LogD (pH 7.4): 5.34; (5)ACD/BCF (pH 5.5): 6678.03; (6)ACD/BCF (pH 7.4): 6678.52; (7)ACD/KOC (pH 5.5): 19022.4; (8)ACD/KOC (pH 7.4): 19023.8; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 83.01 Å2; (13)Index of Refraction: 1.634; (14)Molar Refractivity: 92.16 cm3; (15)Molar Volume: 257.6 cm3; (16)Polarizability: 36.53×10-24cm3; (17)Surface Tension: 54.1 dyne/cm; (18)Density: 1.43 g/cm3; (19)Flash Point: 295.8 °C; (20)Enthalpy of Vaporization: 89.36 kJ/mol; (21)Boiling Point: 565.5 °C at 760 mmHg; (22)Vapour Pressure: 1.26E-13 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc2cc(cc(Cl)c2/N=N/c1ccc(N(CCO)C)cc1)[N+]([O-])=O
(2)InChI: InChI=1/C15H14Cl2N4O3/c1-20(6-7-22)11-4-2-10(3-5-11)18-19-15-13(16)8-12(21(23)24)9-14(15)17/h2-5,8-9,22H,6-7H2,1H3/b19-18+
(3)InChIKey: MPIGKGDPQRWZLU-VHEBQXMUBW

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 1270mg/kg (1270mg/kg) SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION

AUTONOMIC NERVOUS SYSTEM: OTHER (DIRECT) PARASYMPATHOMIMETIC

KIDNEY, URETER, AND BLADDER: INCONTINENCE		 Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 35(2), Pg. 42, 1991.
rat LD50 oral 2820mg/kg (2820mg/kg) SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION

AUTONOMIC NERVOUS SYSTEM: OTHER (DIRECT) PARASYMPATHOMIMETIC

KIDNEY, URETER, AND BLADDER: INCONTINENCE		 Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 35(2), Pg. 42, 1991.

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