Cas no 12236-10-1 (Disperse Red 91)
Disperse Red 91 structure
Product Name:Disperse Red 91
CAS No:12236-10-1
MF:C20H21NO5
MW:355.384445905685
CID:86762
Update Time:2026-05-14
Disperse Red 91 Chemical and Physical Properties
Names and Identifiers
-
- Disperse Red 91
- 1-amino-4-hydroxy-2-[(6-hydroxyhexyl)oxy]anthracene-9,10-dione
-
- Inchi： InChI=1S/C20H21NO5/c21-18-15(26-10-6-2-1-5-9-22)11-14(23)16-17(18)20(25)13-8-4-3-7-12(13)19(16)24/h3-4,7-8,11,22-23H,1-2,5-6,9-10,21H2
- InChI Key： RQLMZSLFKGNXTO-UHFFFAOYSA-N
- SMILES： OCCCCCCOC1C=C(O)C2C(C3=CC=CC=C3C(=O)C=2C=1N)=O
Computed Properties
- Exact Mass: 355.14203
- Monoisotopic Mass: 355.142
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 26
- Rotatable Bond Count: 7
- Complexity: 510
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Surface Charge: 0
- Tautomer Count: 12
- XLogP3: 3.6
- Topological Polar Surface Area: 110A^2
Experimental Properties
- Density: 1.347
- Boiling Point: 638.6 °C at 760 mmHg
- Flash Point: 340 °C
- Refractive Index: 1.649
- PSA: 109.85
- LogP: 3.26250
Disperse Red 91 Related Literature
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Haiyan Mao,Chaoxia Wang,Youjiang Wang New J. Chem. 2015 39 3543
-
Haiyan Mao,Siyu Qiang,Yan Xu,Chaoxia Wang New J. Chem. 2017 41 619
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