Cas no 64395-03-5 (1,3-Benzenedicarboxylic acid, 2-bromo-5-(1,1-dimethylethyl)-)
64395-03-5 structure
Product Name:1,3-Benzenedicarboxylic acid, 2-bromo-5-(1,1-dimethylethyl)-
CAS No:64395-03-5
MF:C12H13BrO4
MW:301.133223295212
CID:2791993
PubChem ID:432692
Update Time:2025-04-21
1,3-Benzenedicarboxylic acid, 2-bromo-5-(1,1-dimethylethyl)- Chemical and Physical Properties
Names and Identifiers
-
- 2-Bromo-5-(tert-butyl)isophthalic acid
- 64395-03-5
- DTXSID80330796
- DA-41807
- 1,3-Benzenedicarboxylic acid, 2-bromo-5-(1,1-dimethylethyl)-
- DTXCID40281891
-
- Inchi： 1S/C12H13BrO4/c1-12(2,3)6-4-7(10(14)15)9(13)8(5-6)11(16)17/h4-5H,1-3H3,(H,14,15)(H,16,17)
- InChI Key： OZAYOMJBHRYFOQ-UHFFFAOYSA-N
- SMILES： BrC1C(C(=O)O)=CC(=CC=1C(=O)O)C(C)(C)C
Computed Properties
- Exact Mass: 299.99972Da
- Monoisotopic Mass: 299.99972Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 17
- Rotatable Bond Count: 3
- Complexity: 297
- 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: 3.3
- Topological Polar Surface Area: 74.6?2
1,3-Benzenedicarboxylic acid, 2-bromo-5-(1,1-dimethylethyl)- Related Literature
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Yaqing Liu,Jiangtao Ren,Jing Li,Jiyang Liu,Erkang Wang Chem. Commun., 2012,48, 802-804
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Robert P. Davies,Maria A. Giménez,Laura Patel,Andrew J. P. White Dalton Trans., 2008, 5705-5707
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Juan J. Sánchez,Miguel López-Haro,Juan C. Hernández-Garrido,Ginesa Blanco,Miguel A. Cauqui,José M. Rodríguez-Izquierdo,José A. Pérez-Omil,José J. Calvino,María P. Yeste J. Mater. Chem. A, 2019,7, 8993-9003
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Alvin Tanudjaja,Shinsuke Inagi,Fusao Kitamura,Toshikazu Takata,Ikuyoshi Tomita Dalton Trans., 2021,50, 3037-3043
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Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
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