| CAS Number | 445019-47-6 |
| Catalog Number | AG00I8FP(AGN-PC-00GKA6) |
| Chemical Name | 3-Bromo-5-fluoro-4-methoxybenzoic acid |
| IUPAC Name | 3-bromo-5-fluoro-4-methoxybenzoic acid |
| InChI | InChI=1S/C8H6BrFO3/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3H,1H3,(H,11,12) |
| InChI Key | DIHPLBXMGUGUPO-UHFFFAOYSA-N |
| MDL Number | MFCD24107164 |
| Molecular Formula | C8H6BrFO3 |
| Molecular Weight | 249.0338 |
| SMILES | COC1=C(Br)C=C(C(O)=O)C=C1F |
| Synonyms | 3-bromo-5-fluoro-4-methoxybenzoic acid,
445019-47-6,
3-bromo-5-fluoro-4-methoxy-benzoic Acid,
SCHEMBL1560980,
DIHPLBXMGUGUPO-UHFFFAOYSA-N,
ZINC36449906,
AKOS020006725,
AJ-92895,
Benzoic acid, 3-bromo-5-fluoro-4-methoxy-,
CID11807033,
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| Complexity | 200 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 247.948g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 249.035g/mol |
| Monoisotopic Mass | 247.948g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 46.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
GHS Hazard and Precautionary Statements
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Hazard Class
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Hazard statements
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H315-H319-H335
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Packing Group
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Precautionary statements
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P261-P305+P351+P338
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UN Code
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Certificate of Analysis
Lot Number