| CAS Number | 2096338-21-3 |
| Catalog Number | AG019EUU |
| Chemical Name | {3-[(5-chloro-2-methylphenyl)carbamoyl]-5-fluorophenyl}boronic acid |
| IUPAC Name | [3-[(5-chloro-2-methylphenyl)carbamoyl]-5-fluorophenyl]boronic acid |
| InChI | InChI=1S/C14H12BClFNO3/c1-8-2-3-11(16)7-13(8)18-14(19)9-4-10(15(20)21)6-12(17)5-9/h2-7,20-21H,1H3,(H,18,19) |
| InChI Key | JMOZMYDDUWRSAA-UHFFFAOYSA-N |
| MDL Number | MFCD20040134 |
| Molecular Formula | C14H12BClFNO3 |
| Molecular Weight | 307.5124 |
| SMILES | Fc1cc(cc(c1)B(O)O)C(=O)Nc1cc(Cl)ccc1C |
| Synonyms | 2096338-21-3,
5-(5-Chloro-2-methylphenylcarbamoyl)-3-fluorobenzeneboronic acid,
(3-((5-chloro-2-methylphenyl)carbamoyl)-5-fluorophenyl)boronic acid,
3-Fluoro-5-(5-chloro-2-methylphenylcarbamoyl)benzeneboronic acid,
{3-[(5-chloro-2-methylphenyl)carbamoyl]-5-fluorophenyl}boronic acid,
MFCD20040134,
ZINC169744074,
ACN-043254,
AS-55735,
CS-0061678,
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| Complexity | 374 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 307.058g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 307.512g/mol |
| Monoisotopic Mass | 307.058g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 69.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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