| CAS Number | 171670-20-5 |
| Catalog Number | AG01EHAO(AGN-PC-03JNB5) |
| Chemical Name | Methyl 3-(bromomethyl)-2-fluorobenzoate |
| IUPAC Name | methyl 3-(bromomethyl)-2-fluorobenzoate |
| InChI | InChI=1S/C9H8BrFO2/c1-13-9(12)7-4-2-3-6(5-10)8(7)11/h2-4H,5H2,1H3 |
| InChI Key | NSVDTWNBEXSVII-UHFFFAOYSA-N |
| MDL Number | MFCD25959973 |
| Molecular Formula | C9H8BrFO2 |
| Molecular Weight | 247.0610 |
| SMILES | C(=O)(OC)c1c(F)c(CBr)ccc1 |
| Synonyms | methyl 3-(bromomethyl)-2-fluorobenzoate,
171670-20-5,
2-fluoro-3-bromomethylbenzoic acid methyl ester,
SCHEMBL1052962,
NSVDTWNBEXSVII-UHFFFAOYSA-N,
methyl 3-bromomethyl-2-fluorobenzoate,
ZINC115123819,
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| Complexity | 187 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 245.969g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 247.063g/mol |
| Monoisotopic Mass | 245.969g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 26.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
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Certificate of Analysis
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