| CAS Number | 850553-54-7 |
| Catalog Number | AG004SIJ(AGN-PC-03YCCC) |
| Chemical Name | 5-Bromo-2-methylfuran-3-carboxylic acid |
| IUPAC Name | 5-bromo-2-methylfuran-3-carboxylic acid |
| InChI | InChI=1S/C6H5BrO3/c1-3-4(6(8)9)2-5(7)10-3/h2H,1H3,(H,8,9) |
| InChI Key | YQROOKGRFHAYEN-UHFFFAOYSA-N |
| MDL Number | MFCD09028433 |
| Molecular Formula | C6H5BrO3 |
| Molecular Weight | 205.0061 |
| SMILES | CC1=C(C(O)=O)C=C(Br)O1 |
| Synonyms | 5-bromo-2-methylfuran-3-carboxylic acid,
850553-54-7,
3-Furancarboxylic acid, 5-bromo-2-methyl-,
SCHEMBL3972401,
CTK2I4565,
DTXSID90629986,
YQROOKGRFHAYEN-UHFFFAOYSA-N,
ZINC40537998,
5-Bromo-2-methyl-furan-3-carboxylic acid,
5-bromo-2-methyl-3-furoic acid,
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| Complexity | 148 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 203.942g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 205.007g/mol |
| Monoisotopic Mass | 203.942g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 50.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number