| CAS Number | 72744-57-1 |
| Catalog Number | AG01DPJK(AGN-PC-0NJ8ME) |
| Chemical Name | 1,3-Benzodioxole-4-carboxylic acid, 6-bromo- |
| IUPAC Name | 6-bromo-1,3-benzodioxole-4-carboxylic acid |
| InChI | InChI=1S/C8H5BrO4/c9-4-1-5(8(10)11)7-6(2-4)12-3-13-7/h1-2H,3H2,(H,10,11) |
| InChI Key | QLRIAHYAWFMMSW-UHFFFAOYSA-N |
| MDL Number | MFCD23701720 |
| Molecular Formula | C8H5BrO4 |
| Molecular Weight | 245.0269 |
| SMILES | O=C(C1=C2OCOC2=CC(Br)=C1)O |
| Synonyms | 6-Bromobenzo[d][1,3]dioxole-4-carboxylic acid,
72744-57-1,
SCHEMBL4492453,
DTXSID70500986,
1285AC,
ZINC39240405,
AKOS016010735,
FCH2329340,
AJ-99306,
AX8245483,
6-bromo-1,3-benzodioxole-4-carboxylic acid,
1,3-Benzodioxole-4-carboxylic acid, 6-bromo-,
6-Bromo-2H-1,3-benzodioxole-4-carboxylic acid,
C8H5BrO4,
6-Bromobenzo[d][1,3]dioxole-4-carboxylicacid,
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| Complexity | 220 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 243.937g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 245.028g/mol |
| Monoisotopic Mass | 243.937g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 55.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number