Cas no 72922-67-9 (Benzoic acid, 3-bromo-4,6-dihydroxy-2,5-dimethyl-, methyl ester)
72922-67-9 structure
Product Name:Benzoic acid, 3-bromo-4,6-dihydroxy-2,5-dimethyl-, methyl ester
CAS No:72922-67-9
MF:C10H11BrO4
MW:275.095942735672
CID:543259
PubChem ID:71404324
Update Time:2025-04-19
Benzoic acid, 3-bromo-4,6-dihydroxy-2,5-dimethyl-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 3-bromo-4,6-dihydroxy-2,5-dimethyl-, methyl ester
- methyl 5-bromo-2,4-dihydroxy-3,6-dimethylbenzoate
- 72922-67-9
- DTXSID20825176
- Methyl 3-bromo-4,6-dihydroxy-2,5-dimethylbenzoate
-
- Inchi： 1S/C10H11BrO4/c1-4-6(10(14)15-3)8(12)5(2)9(13)7(4)11/h12-13H,1-3H3
- InChI Key： BWSOVHQJQSVBET-UHFFFAOYSA-N
- SMILES： BrC1=C(C(C)=C(C(C(=O)OC)=C1C)O)O
Computed Properties
- Exact Mass: 273.98403
- Monoisotopic Mass: 273.98407g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 15
- Rotatable Bond Count: 2
- Complexity: 246
- 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
- Topological Polar Surface Area: 66.8?2
Experimental Properties
- PSA: 66.76
Benzoic acid, 3-bromo-4,6-dihydroxy-2,5-dimethyl-, methyl ester Related Literature
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Christian K. Rank,Alexander W. Jones,Tatjana Wall,Patrick Di Martino-Fumo,Sarah Schr?ck,Markus Gerhards,Frederic W. Patureau Chem. Commun., 2019,55, 13749-13752
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Felix Witte,Philipp Rietsch,Nithiya Nirmalananthan-Budau,Florian Weigert,Jan P. G?tze,Ute Resch-Genger,Siegfried Eigler,Beate Paulus Phys. Chem. Chem. Phys., 2021,23, 17521-17529
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J. M. Granadino-Roldán,M. Fernández-Gómez,A. Navarro,T. Pe?a Ruiz,U. A. Jayasooriya Phys. Chem. Chem. Phys., 2004,6, 1133-1143
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Benjamin Gabriel Poulson,Kacper Szczepski,Joanna Izabela Lachowicz,Lukasz Jaremko,Abdul-Hamid Emwas,Mariusz Jaremko RSC Adv., 2020,10, 215-227
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