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19800-42-1

Basic Information
CAS No.: 19800-42-1
Name: Disperse Orange 29
Molecular Structure:
Molecular Structure of 19800-42-1 (Disperse Orange 29)
Formula: C19H15N5O4
Molecular Weight: 377.359
Synonyms: Phenol,4-[[2-methoxy-4-[(4-nitrophenyl)azo]phenyl]azo]- (9CI);Phenol,p-[[2-methoxy-4-[(p-nitrophenyl)azo]phenyl]azo]- (8CI);4-[[2-Methoxy-4-[(4-nitrophenyl)azo]phenyl]azo]phenol;C.I. Disperse Orange 29;Dianix Yellow Brown SE-R;Foron Yellow Brown SE-RL;Hisperse Orange C-GS;Intrasil Orange L 2R;Intrasil Orange L 2R200;PalanilOrange GL;Resolin Yellow Brown 3GL;Samaron Yellow Brown HRSL;SumikaronOrange SE-RBL;Synten Orange P-GRL;
EINECS: 243-325-5
Density: 1.34 g/cm3
Boiling Point: 616.2 °C at 760 mmHg
Flash Point: 326.5 °C
PSA: 124.72000
LogP: 6.66300
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Specification

The CAS register number of Phenol,4-[2-[2-methoxy-4-[2-(4-nitrophenyl)diazenyl]phenyl]diazenyl]- is 19800-42-1. It also can be called as Disperse Orange 29 and the IUPAC name about this chemical is 4-[[2-methoxy-4-[(4-nitrophenyl)diazenyl]phenyl]cydrazinylidene]cyclohexa-2,5-dien-1-one. The molecular formula about this chemical is C19H15N5O4 and the molecular weight is 377.35. It belongs to the Organics.

Physical properties about Phenol,4-[2-[2-methoxy-4-[2-(4-nitrophenyl)diazenyl]phenyl]diazenyl]- are: (1)ACD/LogP: 5.00; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 5; (5)ACD/BCF (pH 5.5): 3736.04; (6)ACD/BCF (pH 7.4): 3735.93; (7)ACD/KOC (pH 5.5): 12552.39; (8)ACD/KOC (pH 7.4): 12552.01; (9)#H bond acceptors: 9; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 112.44Å2; (13)Index of Refraction: 1.652; (14)Molar Refractivity: 102.39 cm3; (15)Molar Volume: 279.8 cm3; (16)Polarizability: 40.59x10-24cm3; (17)Surface Tension: 55.9 dyne/cm; (18)Flash Point: 315 °C; (19)Enthalpy of Vaporization: 88.97 kJ/mol; (20)Boiling Point: 597.3 °C at 760 mmHg; (21)Vapour Pressure: 3.13E-14 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C\3/C=C\C(=N/Nc2ccc(/N=N/c1ccc([N+]([O-])=O)cc1)cc2OC)/C=C/3
(2)InChI: InChI=1/C19H15N5O4/c1-28-19-12-15(22-20-13-2-7-16(8-3-13)24(26)27)6-11-18(19)23-21-14-4-9-17(25)10-5-14/h2-12,23H,1H3/b22-20+
(3)InChIKey: HGDFMYGFWUSBQH-LSDHQDQOBA
(4)Std. InChI: InChI=1S/C19H15N5O4/c1-28-19-12-15(22-20-13-2-7-16(8-3-13)24(26)27)6-11-18(19)23-21-14-4-9-17(25)10-5-14/h2-12,23H,1H3/b22-20+
(5)Std. InChIKey: HGDFMYGFWUSBQH-LSDHQDQOSA-N