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C.I.Pigment Red 221

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  • Name C.I.Pigment Red 221
  • EINECS275-639-3
  • CAS No. 71566-54-6
  • Density1.37 g/cm3
  • PSAN/A
  • LogPN/A
  • Solubility91μg/L at 23℃
  • Melting PointN/A
  • FormulaC50H42Cl2N6O8
  • Boiling Point958.4 °C at 760 mmHg
  • Molecular Weight925.81
  • Flash Point533.4 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 71566-54-6 (diisopropyl 3,3'-[(2,5-dichloro-1,4-phenylene)bis[iminocarbonyl(2-hydroxy-3,1-naphthylene)azo]]bis[4-methylbenzoate])
  • Hazard SymbolsN/A
  • SynonymsN/A

C.I.Pigment Red 221 Specification

This chemical is called Benzoic acid, 3,3'-((2,5-dichloro-1,4-phenylene)bis(iminocarbonyl(2-hydroxy-3,1-naphthalenediyl)-2,1-diazenediyl))bis(4-methyl-, 1,1'-bis(1-methylethyl) ester, and its CAS registry number is 71566-54-6. With the molecular formula of C50H42Cl2N6O8, its molecular weight is 925.81. Additionally, its product category is Organics.

Other characteristics of the Benzoic acid, 3,3'-((2,5-dichloro-1,4-phenylene)bis(iminocarbonyl(2-hydroxy-3,1-naphthalenediyl)-2,1-diazenediyl))bis(4-methyl-, 1,1'-bis(1-methylethyl) ester can be summarised as followings: (1)ACD/LogP: 14.33; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 14.33; (4)ACD/LogD (pH 7.4): 14.33; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 14; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 200.7 Å2; (13)Index of Refraction: 1.663; (14)Molar Refractivity: 249.45 cm3; (15)Molar Volume: 673.1 cm3; (16)Polarizability: 98.89×10-24cm3; (17)Surface Tension: 51.6 dyne/cm; (18)Density: 1.37 g/cm3; (19)Flash Point: 533.4 °C; (20)Enthalpy of Vaporization: 144.32 kJ/mol; (21)Boiling Point: 958.4 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: Cc1ccc(cc1N=Nc2c3ccccc3cc(c2O)C(=O)Nc4cc(c(cc4Cl)NC(=O)c5cc6ccccc6c(c5O)N=Nc7cc(ccc7C)C(=O)OC(C)C)Cl)C(=O)OC(C)C
2.InChI: InChI=1/C50H42Cl2N6O8/c1-25(2)65-49(63)31-17-15-27(5)39(21-31)55-57-43-33-13-9-7-11-29(33)19-35(45(43)59)47(61)53-41-23-38(52)42(24-37(41)51)54-48(62)36-20-30-12-8-10-14-34(30)44(46(36)60)58-56-40-22-32(18-16-28(40)6)50(64)66-26(3)4/h7-26,59-60H,1-6H3,(H,53,61)(H,54,62)
3.InChIKey: KTIRDZPYBSANLK-UHFFFAOYAP

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