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3,4,9,10-Perylenetetracarboxylic diimide

  • Name 3,4,9,10-Perylenetetracarboxylic diimide
  • EINECS201-344-6
  • CAS No. 81-33-4
  • Density1.68 g/cm3
  • PSA99.86000
  • LogP3.01620
  • SolubilityInsoluble in water.
  • Melting PointN/A
  • FormulaC24H10N2O4
  • Boiling Point821.4 °C at 760 mmHg
  • Molecular Weight390.354
  • Flash Point314 °C
  • Transport InformationN/A
  • AppearanceAmaranthine uniform powder
  • Safety22-24/25
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 81-33-4 (3,4,9,10-Perylenetetracarboxylic diimide)
  • Hazard SymbolsN/A
  • SynonymsN/A
  • Article Data20

3,4,9,10-Perylenetetracarboxylic diimide Specification

The systematic name of this chemical is isoquino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(2H,9H)-tetrone. With the CAS registry number 81-33-4, it is also named as 3,4,9,10-Perylenetetracarboxylic acid diimide. The product's categories are intermediates of dyes and pigments; organics; acid anhydrides, etc. (reagents for conducting polymer research); electroluminescence; fluorenes, etc. (reagent for high-performance polymer research); functional materials. The other registry number is 12236-71-4. Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone is amaranthine uniform powder which is used as important raw material in synthesis of Perylene dye and paint. And it is also used in metallic paint and polyester stoste coloring. In addition, people should not breathe dust and avoid contact with skin and eyes.

The other characteristics of Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone can be summarized as: (1)ACD/LogP: -0.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.14; (4)ACD/LogD (pH 7.4): -0.16; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 19.95; (8)ACD/KOC (pH 7.4): 19.11; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.955; (13)Molar Refractivity: 112.65 cm3; (14)Molar Volume: 232.3 cm3; (15)Polarizability: 44.65×10-24 cm3; (16)Surface Tension: 96.3 dyne/cm; (17)Enthalpy of Vaporization: 119.39 kJ/mol; (18)Vapour Pressure: 4.28E-27 mmHg at 25°C; (19)Tautomer Count: 4; (20)Exact Mass: 390.064057; (21)MonoIsotopic Mass: 390.064057; (22)Topological Polar Surface Area: 92.3; (23)Heavy Atom Count: 30; (24)Complexity: 735.

People can use the following data to convert to the molecule structure. 
1. SMILES:O=C7c4c3c(ccc2c1ccc6c5c1c(c(c23)cc4)ccc5C(=O)NC6=O)C(=O)N7;
2. InChI:InChI=1/C24H10N2O4/c27-21-13-5-1-9-10-2-6-15-20-16(24(30)26-23(15)29)8-4-12(18(10)20)11-3-7-14(22(28)25-21)19(13)17(9)11/h1-8H,(H,25,27,28)(H,26,29,30).

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