| CAS Number | 1427416-33-8 |
| Catalog Number | AG00A04L(AGN-PC-0WAL7P) |
| Chemical Name | 5-bromo-4-fluoro-2-methylbenzoic acid |
| IUPAC Name | 5-bromo-4-fluoro-2-methylbenzoic acid |
| InChI | InChI=1S/C8H6BrFO2/c1-4-2-7(10)6(9)3-5(4)8(11)12/h2-3H,1H3,(H,11,12) |
| InChI Key | OFPHIASYPPAEEH-UHFFFAOYSA-N |
| MDL Number | MFCD23712112 |
| Molecular Formula | C8H6BrFO2 |
| Molecular Weight | 233.0344 |
| SMILES | O=C(O)C1=CC(Br)=C(F)C=C1C |
| Synonyms | 5-Bromo-4-fluoro-2-methylbenzoic acid,
1427416-33-8,
SCHEMBL17244916,
MFCD23712112,
ZINC98214270,
AKOS023787876,
5-Bromo-4-fluoro-2-methyl-benzoic acid,
AS-41136,
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| Complexity | 186 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 231.954g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 233.036g/mol |
| Monoisotopic Mass | 231.954g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 37.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
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Certificate of Analysis
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