Cas no 61203-49-4 (Benzoic acid, 4-bromo-2,3-dimethoxy-)
61203-49-4 structure
Product Name:Benzoic acid, 4-bromo-2,3-dimethoxy-
CAS No:61203-49-4
MF:C9H9BrO4
MW:261.069362401962
CID:488581
PubChem ID:19793866
Update Time:2025-04-19
Benzoic acid, 4-bromo-2,3-dimethoxy- Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 4-bromo-2,3-dimethoxy-
- 4-bromo-2,3-dimethoxybenzoic acid
- SCHEMBL6215179
- 61203-49-4
- DTXSID80599987
-
- Inchi： 1S/C9H9BrO4/c1-13-7-5(9(11)12)3-4-6(10)8(7)14-2/h3-4H,1-2H3,(H,11,12)
- InChI Key： XWNCIWHUOQWPTJ-UHFFFAOYSA-N
- SMILES： BrC1C=CC(C(=O)O)=C(C=1OC)OC
Computed Properties
- Exact Mass: 259.96837
- Monoisotopic Mass: 259.96842g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 14
- Rotatable Bond Count: 3
- Complexity: 209
- 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: 2.1
- Topological Polar Surface Area: 55.8?2
Experimental Properties
- PSA: 55.76
Benzoic acid, 4-bromo-2,3-dimethoxy- Related Literature
-
Govind Reddy Mol. Syst. Des. Eng., 2021,6, 779-789
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M. T. Colomer,S. Díaz-Moreno,A. Tamayo,A. L. Ortiz J. Mater. Chem. C, 2018,6, 12643-12651
-
Kui Wu,Zhihua Yang,Shilie Pan Dalton Trans., 2015,44, 19856-19864
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Jieun Kim,Han-Saem Park,Tae-Hee Kim,Sung Yeol Kim,Hyun-Kon Song Phys. Chem. Chem. Phys., 2014,16, 5295-5300
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