Cas no 819800-64-1 (Benzoic acid, 4-bromo-5-chloro-2,3-dihydroxy-, methyl ester)
819800-64-1 structure
Product Name:Benzoic acid, 4-bromo-5-chloro-2,3-dihydroxy-, methyl ester
CAS No:819800-64-1
MF:C8H6BrClO4
MW:281.487841129303
CID:702416
PubChem ID:57588252
Update Time:2025-04-19
Benzoic acid, 4-bromo-5-chloro-2,3-dihydroxy-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 4-bromo-5-chloro-2,3-dihydroxy-, methyl ester
- methyl 4-bromo-5-chloro-2,3-dihydroxybenzoate
- DTXSID40727224
- 819800-64-1
- SCHEMBL13315462
-
- Inchi： 1S/C8H6BrClO4/c1-14-8(13)3-2-4(10)5(9)7(12)6(3)11/h2,11-12H,1H3
- InChI Key： VEDBVQXMWUUNEP-UHFFFAOYSA-N
- SMILES： BrC1C(=CC(C(=O)OC)=C(C=1O)O)Cl
Computed Properties
- Exact Mass: 279.91380g/mol
- Monoisotopic Mass: 279.91380g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 14
- Rotatable Bond Count: 2
- Complexity: 225
- 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: 2.9
- Topological Polar Surface Area: 66.8?2
Benzoic acid, 4-bromo-5-chloro-2,3-dihydroxy-, methyl ester Related Literature
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Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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Jason Y. C. Lim,Yong Yu,Guorui Jin,Kai Li,Yi Lu,Jianping Xie Nanoscale Adv., 2020,2, 3921-3932
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