| CAS Number | 2096331-90-5 |
| Catalog Number | AG01DHBX |
| Chemical Name | 3-Carboxy-2-chlorophenylboronic acid, pinacol ester |
| IUPAC Name | 2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid |
| InChI | InChI=1S/C13H16BClO4/c1-12(2)13(3,4)19-14(18-12)9-7-5-6-8(10(9)15)11(16)17/h5-7H,1-4H3,(H,16,17) |
| InChI Key | PYLCRLCEYRXOOJ-UHFFFAOYSA-N |
| MDL Number | MFCD18783185 |
| Molecular Formula | C13H16BClO4 |
| Molecular Weight | 282.5277 |
| SMILES | OC(=O)c1cccc(c1Cl)B1OC(C(O1)(C)C)(C)C |
| Synonyms | 2096331-90-5,
3-Carboxy-2-chlorophenylboronic acid, pinacol ester,
2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid,
MFCD18783185,
AKOS027346361,
ZINC169936743,
A-3318,
B-9803,
N/A,
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| Complexity | 356 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 282.083g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 282.527g/mol |
| Monoisotopic Mass | 282.083g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 55.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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