Cas no 125246-74-4 (9H-Xanthen-9-one,2-acetyl-5-bromo-1,3-dihydroxy-)
125246-74-4 structure
Product Name:9H-Xanthen-9-one,2-acetyl-5-bromo-1,3-dihydroxy-
CAS No:125246-74-4
MF:C15H9BrO5
MW:349.132963895798
CID:178901
PubChem ID:5747958
Update Time:2025-04-19
9H-Xanthen-9-one,2-acetyl-5-bromo-1,3-dihydroxy- Chemical and Physical Properties
Names and Identifiers
-
- 9H-Xanthen-9-one,2-acetyl-5-bromo-1,3-dihydroxy-
- 2-acetyl-5-bromo-1,3-dihydroxyxanthen-9-one
- 125246-74-4
- 2-Acetyl-5-bromo-1,3-dihydroxy-9H-xanthen-9-one
- DTXSID60154715
- 9H-Xanthen-9-one, 2-acetyl-5-bromo-1,3-dihydroxy-
-
- Inchi： 1S/C15H9BrO5/c1-6(17)11-9(18)5-10-12(14(11)20)13(19)7-3-2-4-8(16)15(7)21-10/h2-5,18,20H,1H3
- InChI Key： SVBQBKHIZWODHH-UHFFFAOYSA-N
- SMILES： BrC1=CC=CC2=C1OC1C=C(C(C(C)=O)=C(C=1C2=O)O)O
Computed Properties
- Exact Mass: 347.96327
- Monoisotopic Mass: 347.96334g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 21
- Rotatable Bond Count: 1
- Complexity: 453
- 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: 3.7
- Topological Polar Surface Area: 83.8?2
Experimental Properties
- PSA: 83.83
9H-Xanthen-9-one,2-acetyl-5-bromo-1,3-dihydroxy- Related Literature
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Huifang Yang,Haoran Guo,Peidong Fan,Xinpan Li,Wenlu Ren,Rui Song Nanoscale, 2020,12, 7024-7034
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P. K. Wawrzyniak,M. T. P. Beerepoot,H. J. M. de Groot,F. Buda Phys. Chem. Chem. Phys., 2011,13, 10270-10279
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Quan Xiang,Yiqin Chen,Zhiqin Li,Kaixi Bi,Guanhua Zhang,Huigao Duan Nanoscale, 2016,8, 19541-19550
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Inês S. Albuquerque,Hélia F. Jeremias,Miguel Chaves-Ferreira,Dijana Matak-Vinkovic,Omar Boutureira,Carlos C. Rom?o Chem. Commun., 2015,51, 3993-3996
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