Cas no 828940-27-8 (1,3-Benzenedimethanol, 2,4,6-triiodo-5-methyl-, diacetate)
828940-27-8 structure
Product Name:1,3-Benzenedimethanol, 2,4,6-triiodo-5-methyl-, diacetate
CAS No:828940-27-8
MF:C13H17I3O6
MW:649.98390173912
CID:680064
PubChem ID:71416698
Update Time:2025-04-19
1,3-Benzenedimethanol, 2,4,6-triiodo-5-methyl-, diacetate Chemical and Physical Properties
Names and Identifiers
-
- 1,3-Benzenedimethanol, 2,4,6-triiodo-5-methyl-, diacetate
- acetic acid,[3-(hydroxymethyl)-2,4,6-triiodo-5-methylphenyl]methanol
- Acetic acid--(2,4,6-triiodo-5-methyl-1,3-phenylene)dimethanol (2/1)
- DTXSID00836068
- 828940-27-8
-
- Inchi： 1S/C9H9I3O2.2C2H4O2/c1-4-7(10)5(2-13)9(12)6(3-14)8(4)11;2*1-2(3)4/h13-14H,2-3H2,1H3;2*1H3,(H,3,4)
- InChI Key： DWCSUVLHKIDETI-UHFFFAOYSA-N
- SMILES： IC1C(CO)=C(C(C)=C(C=1CO)I)I.OC(C)=O.OC(C)=O
Computed Properties
- Exact Mass: 649.8159g/mol
- Monoisotopic Mass: 649.8159g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 22
- Rotatable Bond Count: 2
- Complexity: 204
- Covalently-Bonded Unit Count: 3
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 115?2
1,3-Benzenedimethanol, 2,4,6-triiodo-5-methyl-, diacetate Related Literature
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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Ross Harder,David C. Dunand,Ian McNulty Nanoscale, 2017,9, 5686-5693
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Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
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Shun-Ze Zhan,Mian Li,Xiao-Ping Zhou,Dan Li,Seik Weng Ng RSC Adv., 2011,1, 1457-1459
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