Cas no 116314-76-2 (1,3-Isobenzofurandione,4,5-dihydroxy-)
116314-76-2 structure
Product Name:1,3-Isobenzofurandione,4,5-dihydroxy-
CAS No:116314-76-2
MF:C8H4O5
MW:180.114362716675
CID:131181
PubChem ID:19790600
Update Time:2025-04-19
1,3-Isobenzofurandione,4,5-dihydroxy- Chemical and Physical Properties
Names and Identifiers
-
- 1,3-Isobenzofurandione,4,5-dihydroxy-
- 1,3-Isobenzofurandione,4,5-dihydroxy-(9CI)
- 4,5-Dihydroxyisobenzofuran-1,3-dione
- 4,5-DIHYDROXY-2-BENZOFURAN-1,3-DIONE
- 116314-76-2
- dihydroxyisobenzofuran-1,3-dione
- SCHEMBL8693513
-
- Inchi： 1S/C8H4O5/c9-4-2-1-3-5(6(4)10)8(12)13-7(3)11/h1-2,9-10H
- InChI Key： CVLYVBJTZKPVRV-UHFFFAOYSA-N
- SMILES： O1C(C2C=CC(=C(C=2C1=O)O)O)=O
Computed Properties
- Exact Mass: 180.00582
- Monoisotopic Mass: 180.006
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 13
- Rotatable Bond Count: 0
- Complexity: 261
- 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
- Topological Polar Surface Area: 83.8A^2
- XLogP3: 1.1
Experimental Properties
- PSA: 83.83
1,3-Isobenzofurandione,4,5-dihydroxy- Related Literature
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Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
-
Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
-
Zhiyan Chen,Nan Wu,Yaobing Wang,Bing Wang,Yingde Wang J. Mater. Chem. A, 2018,6, 516-526
-
Matthew J. Gaunt,Jinquan Yu,Jonathan B. Spencer Chem. Commun., 2001, 1844-1845
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