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CAS No.: | 3618-72-2 |
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Name: | Disperse Blue 79:1 |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C23H25BrN6O10 |
Molecular Weight: | 625.39 |
Synonyms: | C.I. 11344;C.I. Disperse Blue 79:1;Cbene Navy Blue 2GLS;Disperse Blue79:1;Dispersol Navy D 3G;Dispersol Navy D 3GR;Eastman Polyester Navy Blue3R-LSW;Foron Navy S 2GRL;Navy Blue 3G;Palanil Marine Blue 3GR-CF;PalanilNavy Blue 3GR-CF;Tersetile Navy Blue FGL;Terasil Navy GRL-C;Samaron Navy Blue HGS;Serilene Navy Blue GR-LS 200;Sumikaron Navy Blue S-GL;Acetamide,N-[5-[bis[2-(acetyloxy)ethyl]amino]-2-[(2-bromo-4,6-dinitrophenyl)azo]-4-methoxyphenyl]-(9CI);p-Acetanisidide,5'-[bis(2-hydroxyethyl)amino]-2'-[(2-bromo-4,6-dinitrophenyl)azo]-, diacetate(7CI);p-Acetanisidide,5'-[bis(2-hydroxyethyl)amino]-2'-[(2-bromo-4,6-dinitrophenyl)azo]-, diacetate (ester)(8CI); |
EINECS: | 222-813-1 |
Density: | 1.55 g/cm3 |
Melting Point: | 149-151 °C |
Boiling Point: | 796.7 °C at 760 mmHg |
Flash Point: | 435.6 °C |
PSA: | 210.53000 |
LogP: | 5.69990 |
The Acetamide,N-[5-[bis[2-(acetyloxy)ethyl]amino]-2-[2-(2-bromo-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]-, with the CAS registry number 3618-72-2, is also known as p-Acetanisidide,5'-[bis(2-hydroxyethyl)amino]-2'-[(2-bromo-4,6-dinitrophenyl)azo]-, diacetate(7CI). It belongs to the product category of Organics. Its EINECS number is 222-813-1. This chemical's molecular formula is C23H25BrN6O10 and molecular weight is 625.38. What's more, its systematic name is ({5-(acetylamino)-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-2-methoxyphenyl}imino)diethane-2,1-diyl diacetate.
Physical properties of Acetamide,N-[5-[bis[2-(acetyloxy)ethyl]amino]-2-[2-(2-bromo-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]- are: (1)ACD/LogP: 4.53; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 4.53; (4)ACD/LogD (pH 7.4): 4.53; (5)ACD/BCF (pH 5.5): 1629.21; (6)ACD/BCF (pH 7.4): 1629.29; (7)ACD/KOC (pH 5.5): 6929.86; (8)ACD/KOC (pH 7.4): 6930.21; (9)#H bond acceptors: 16; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 210.53 Å2; (13)Index of Refraction: 1.622; (14)Molar Refractivity: 141.42 cm3; (15)Molar Volume: 401.1 cm3; (16)Polarizability: 56.06×10-24 cm3; (17)Surface Tension: 57.6 dyne/cm; (18)Density: 1.55 g/cm3; (19)Flash Point: 435.6 °C; (20)Enthalpy of Vaporization: 115.86 kJ/mol; (21)Boiling Point: 796.7 °C at 760 mmHg; (22)Vapour Pressure: 2.19E-25 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: Brc2cc(cc(c2N=Nc1cc(OC)c(cc1NC(C)=O)N(CCOC(C)=O)CCOC(C)=O)N(=O)=O)N(=O)=O
(2)InChI: InChI=1/C23H25BrN6O10/c1-13(31)25-18-11-20(28(5-7-39-14(2)32)6-8-40-15(3)33)22(38-4)12-19(18)26-27-23-17(24)9-16(29(34)35)10-21(23)30(36)37/h9-12H,5-8H2,1-4H3,(H,25,31)
(3)InChIKey: JSRUDOBCTLPTFO-UHFFFAOYAQ
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
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rat | LD50 | oral | > 5gm/kg (5000mg/kg) | National Technical Information Service. Vol. OTS0529270, |