Cas no 827300-02-7 (1,4-Benzenedicarboxylic acid, bis(3-boronophenyl) ester)
827300-02-7 structure
Product Name:1,4-Benzenedicarboxylic acid, bis(3-boronophenyl) ester
CAS No:827300-02-7
MF:C20H16B2O8
MW:405.958246231079
CID:685618
PubChem ID:11452494
Update Time:2025-04-19
1,4-Benzenedicarboxylic acid, bis(3-boronophenyl) ester Chemical and Physical Properties
Names and Identifiers
-
- 1,4-Benzenedicarboxylic acid, bis(3-boronophenyl) ester
- [3-[4-(3-boronophenoxy)carbonylbenzoyl]oxyphenyl]boronic acid
- 827300-02-7
- DTXSID10466370
- SCHEMBL8298582
-
- Inchi： 1S/C20H16B2O8/c23-19(29-17-5-1-3-15(11-17)21(25)26)13-7-9-14(10-8-13)20(24)30-18-6-2-4-16(12-18)22(27)28/h1-12,25-28H
- InChI Key： LUWXIMBUAOYZPS-UHFFFAOYSA-N
- SMILES： O(C(C1C=CC(C(=O)OC2=CC=CC(B(O)O)=C2)=CC=1)=O)C1=CC=CC(B(O)O)=C1
Computed Properties
- Exact Mass: 406.1031278g/mol
- Monoisotopic Mass: 406.1031278g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 8
- Heavy Atom Count: 30
- Rotatable Bond Count: 8
- Complexity: 529
- 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: 134?2
1,4-Benzenedicarboxylic acid, bis(3-boronophenyl) ester Related Literature
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
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