Cas no 52043-49-9 (1(3H)-Isobenzofuranone, 4,5,6-trichloro-)
52043-49-9 structure
Product Name:1(3H)-Isobenzofuranone, 4,5,6-trichloro-
CAS No:52043-49-9
MF:C8H3Cl3O2
MW:237.467219591141
CID:360803
PubChem ID:66820138
Update Time:2025-04-19
1(3H)-Isobenzofuranone, 4,5,6-trichloro- Chemical and Physical Properties
Names and Identifiers
-
- 1(3H)-Isobenzofuranone, 4,5,6-trichloro-
- 4,5,6-trichloro-3H-2-benzofuran-1-one
- 52043-49-9
- 4,5,6-Trichloro-2-benzofuran-1(3H)-one
- DTXSID00735825
- SCHEMBL855938
-
- Inchi： 1S/C8H3Cl3O2/c9-5-1-3-4(2-13-8(3)12)6(10)7(5)11/h1H,2H2
- InChI Key： HEGYGJGHJVBWRZ-UHFFFAOYSA-N
- SMILES： ClC1=C(C(=CC2C(=O)OCC=21)Cl)Cl
Computed Properties
- Exact Mass: 235.91999
- Monoisotopic Mass: 235.919862g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 13
- Rotatable Bond Count: 0
- Complexity: 233
- 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: 3.2
- Topological Polar Surface Area: 26.3?2
Experimental Properties
- PSA: 26.3
1(3H)-Isobenzofuranone, 4,5,6-trichloro- Related Literature
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Amit Kumar Majhi,Subbarao Kanchi,V. Venkataraman,K. G. Ayappa,Prabal K. Maiti Soft Matter, 2015,11, 8632-8640
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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Chung-Sung Yang,Mong-Shian Shih,Fang-Yi Chang New J. Chem., 2006,30, 729-735
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Yong Ping Huang,Tao Tao,Zheng Chen,Wei Han,Ying Wu,Chunjiang Kuang,Shaoxiong Zhou,Ying Chen J. Mater. Chem. A, 2014,2, 18831-18837
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Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
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