Cas no 25844-86-4 (Benzonitrile,4-(acetyloxy)-3-iodo-5-nitro-)
25844-86-4 structure
Product Name:Benzonitrile,4-(acetyloxy)-3-iodo-5-nitro-
CAS No:25844-86-4
MF:C9H5IN2O4
MW:332.051474332809
CID:288996
PubChem ID:176420
Update Time:2025-04-19
Benzonitrile,4-(acetyloxy)-3-iodo-5-nitro- Chemical and Physical Properties
Names and Identifiers
-
- Benzonitrile,4-(acetyloxy)-3-iodo-5-nitro-
- (4-cyano-2-iodo-6-nitrophenyl) acetate
- DTXSID20180499
- Benzonitrile, 4-hydroxy-3-iodo-5-nitro-, acetate (ester)
- Benzonitrile, 4-(acetyloxy)-3-iodo-5-nitro-
- 25844-86-4
-
- Inchi： 1S/C9H5IN2O4/c1-5(13)16-9-7(10)2-6(4-11)3-8(9)12(14)15/h2-3H,1H3
- InChI Key： QHGMPFOYGZNZQM-UHFFFAOYSA-N
- SMILES： IC1=CC(C#N)=CC(=C1OC(C)=O)[N+](=O)[O-]
Computed Properties
- Exact Mass: 331.92895
- Monoisotopic Mass: 331.929
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 16
- Rotatable Bond Count: 2
- Complexity: 345
- 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
- XLogP3: 1.9
- Topological Polar Surface Area: 95.9?2
Experimental Properties
- Density: 1.98
- Boiling Point: 393.8°Cat760mmHg
- Flash Point: 192°C
- Refractive Index: 1.653
- PSA: 93.23
Benzonitrile,4-(acetyloxy)-3-iodo-5-nitro- Related Literature
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Tengfei Yu,Yuehan Wu,Wei Li,Bin Li RSC Adv., 2014,4, 34134-34143
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Min Kim,Jae-Joon Lee,Tengling Ye,Panagiotis E. Keivanidis,Kilwon Cho J. Mater. Chem. C, 2020,8, 1686-1696
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Eric Besson,Stéphane Gastaldi,Emily Bloch,Selma Aslan,Hakim Karoui,Olivier Ouari,Micael Hardy Analyst, 2019,144, 4194-4203
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Hongxia Li,Aikifa Raza,Qiaoyu Ge,Jin-You Lu,TieJun Zhang Soft Matter, 2020,16, 6841-6849
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