Cas no 827622-19-5 (1,4-Benzodioxin-2(3H)-one, 7-methyl-)
827622-19-5 structure
Product Name:1,4-Benzodioxin-2(3H)-one, 7-methyl-
CAS No:827622-19-5
MF:C9H8O3
MW:164.158022880554
CID:682858
PubChem ID:12180883
Update Time:2025-04-19
1,4-Benzodioxin-2(3H)-one, 7-methyl- Chemical and Physical Properties
Names and Identifiers
-
- 1,4-Benzodioxin-2(3H)-one, 7-methyl-
- 6-methyl-1,4-benzodioxin-3-one
- DTXSID20479390
- 827622-19-5
-
- Inchi： 1S/C9H8O3/c1-6-2-3-7-8(4-6)12-9(10)5-11-7/h2-4H,5H2,1H3
- InChI Key： LXEWTOJUBPRFFB-UHFFFAOYSA-N
- SMILES： O1CC(=O)OC2C=C(C)C=CC1=2
Computed Properties
- Exact Mass: 164.047344113g/mol
- Monoisotopic Mass: 164.047344113g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 12
- Rotatable Bond Count: 0
- Complexity: 190
- 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: 1.8
- Topological Polar Surface Area: 35.5?2
1,4-Benzodioxin-2(3H)-one, 7-methyl- Related Literature
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Jacob S. Jordan,Evan R. Williams Analyst, 2021,146, 2617-2625
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Yukiya Kitayama Polym. Chem., 2014,5, 2784-2792
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Jason Wan Lab Chip, 2020,20, 4528-4538
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Liao Xiaoqing,Li Ruiyi,Li Zaijun,Sun Xiulan,Wang Zhouping,Liu Junkang New J. Chem., 2015,39, 5240-5248
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