Cas no 819800-58-3 (2H-1,5-Benzodioxepin-6-carboxylicacid, 3,4-dihydro-9-methyl-, methyl ester)
819800-58-3 structure
Product Name:2H-1,5-Benzodioxepin-6-carboxylicacid, 3,4-dihydro-9-methyl-, methyl ester
CAS No:819800-58-3
MF:C12H14O4
MW:222.237164020538
CID:715674
PubChem ID:45097737
Update Time:2025-04-19
2H-1,5-Benzodioxepin-6-carboxylicacid, 3,4-dihydro-9-methyl-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- 2H-1,5-Benzodioxepin-6-carboxylicacid, 3,4-dihydro-9-methyl-, methyl ester
- 2H-1,5-Benzodioxepin-6-carboxylicacid,3,4-dihydro-9-methyl-,methylester(9CI)
- SCHEMBL13315457
- 819800-58-3
-
- Inchi： 1S/C12H14O4/c1-8-4-5-9(12(13)14-2)11-10(8)15-6-3-7-16-11/h4-5H,3,6-7H2,1-2H3
- InChI Key： RROHLRMSQCHMOG-UHFFFAOYSA-N
- SMILES： O1CCCOC2C(C(=O)OC)=CC=C(C)C1=2
Computed Properties
- Exact Mass: 222.08900
- Monoisotopic Mass: 222.089
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 16
- Rotatable Bond Count: 2
- Complexity: 253
- 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: 44.8A^2
- XLogP3: 2.2
Experimental Properties
- PSA: 44.76000
- LogP: 1.94290
2H-1,5-Benzodioxepin-6-carboxylicacid, 3,4-dihydro-9-methyl-, methyl ester 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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Zhizhen Lai,Mo Zhang,Jinyu Zhou,Tianjing Chen,Dan Li,Xuejing Shen,Jia Liu,Jiang Zhou,Zhili Li Analyst, 2021,146, 4261-4267
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Guang Xu,Wei Zhang,Ying Zhang,Xiaoxia Zhao,Ping Wen,Di Ma RSC Adv., 2018,8, 19353-19361
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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Aloke Das,K. K. Mahato,Chayan K. Nandi,Tapas Chakraborty,Shridhar R. Gadre,Nikhil A. Gokhale Phys. Chem. Chem. Phys., 2002,4, 2162-2168
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