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Name	Disperse Orange 76	EINECS	236-325-1
CAS No.	13301-61-6	Density	1.35 g/cm³
PSA	97.57000	LogP	6.58018
Solubility	N/A	Melting Point	144-146 °C
Formula	C₁₇H₁₅Cl₂N₅O₂	Boiling Point	603.1 °C at 760 mmHg
Molecular Weight	392.244	Flash Point	318.6 °C
Transport Information	N/A	Appearance	N/A
Safety	36/37	Risk Codes	43
Molecular Structure		Hazard Symbols	Xi
Synonyms	Propanenitrile,3-[[4-[(2,6-dichloro-4-nitrophenyl)azo]phenyl]ethylamino]- (9CI);Propionitrile, 3-[p-[(2,6-dichloro-4-nitrophenyl)azo]-N-ethylanilino]-(6CI,8CI);C.I. Disperse Orange 37;C.I. Disperse Orange 59;C.I. DisperseOrange 76;Disperse Orange 37;Disperse Orange 59;Disperse Orange 76;DispersePolyester Yellow Brown;Disperse Yellow Brown 2RCW;Eastman Polyester DarkOrange RL;Eastone Dark Orange R-GLF;Intrasil Dark Orange 3GH;KayalonPolyester Yellow Brown 3RL;Serilene Yellow Brown 2RL;Serilene Yellow Brown2RL150;	Article Data	4

Disperse Orange 76 Synthetic route

: 99-30-9
4-nitro-2,6-dichloroaniline

: 148-87-8
N-ethyl-N-(2-cyanoethyl)aniline

: 13301-61-6
2',6'-dichloro-4'-nitro-4-(N-β-cyanoethyl-N-ethyl)amino-1,1'-azobenzene

Conditions

Conditions	Yield
With sulfuric acid; sodium acetate; acetic acid; sodium nitrite 1.) 10 deg C, 2.) 5 deg C, overnight; Yield given. Multistep reaction;
Stage #1: 4-nitro-2,6-dichloroaniline With naphthalene-1,5-disulfonate In ethyl acetate at 50℃; for 0.166667h; Stage #2: With tert.-butylnitrite In ethyl acetate at 25℃; for 0.333333h; Stage #3: N-ethyl-N-(2-cyanoethyl)aniline With hydrogenchloride In water at 0 - 5℃; for 0.166667h;

Disperse Orange 76 Specification

The Disperse Orange 76 with the CAS number 13301-61-6 is also called propanenitrile, 3-[[4-[(E)-2-(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]-. The systematic name is 3-[{4-[(E)-(2,6-Dichloro-4-nitrophenyl)diazenyl]phenyl}(ethyl)amino]propanenitrile. Its molecular formula is C₁₇H₁₅Cl₂N₅O₂. This chemical belongs to the following product categories: (1)Dyes and Pigments; (2)Organics.

The properties of the Disperse Orange 76 are: (1)ACD/LogP: 5.96; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.96; (4)ACD/LogD (pH 7.4): 5.96; (5)ACD/BCF (pH 5.5): 19971.2; (6)ACD/BCF (pH 7.4): 19972.64; (7)ACD/KOC (pH 5.5): 41668.35; (8)ACD/KOC (pH 7.4): 41671.37; (9)#H bond acceptors: 7; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 97.57 Å²; (13)Index of Refraction: 1.626; (14)Molar Refractivity: 102.45 cm³; (15)Molar Volume: 289.2 cm³; (16)Polarizability: 40.61×10^-24cm³; (17)Surface Tension: 52.1 dyne/cm; (18)Enthalpy of Vaporization: 89.72 kJ/mol; (19)Vapour Pressure: 1.68×10^-14 mmHg at 25°C.

While using this chemical, you should be very cautious. This chemical may cause sensitization by skin contact. Therefore, you should take the following instructions. You should wear suitable protective clothing and gloves.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc2cc(cc(Cl)c2/N=N/c1ccc(N(CC)CCC#N)cc1)[N+]([O-])=O
(2)InChI: InChI=1/C17H15Cl2N5O2/c1-2-23(9-3-8-20)13-6-4-12(5-7-13)21-22-17-15(18)10-14(24(25)26)11-16(17)19/h4-7,10-11H,2-3,9H2,1H3/b22-21+
(3)InChIKey: KHZRTXVUEZJYNE-QURGRASLBI

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