| CAS Number | 2096339-54-5 |
| Catalog Number | AG01EHMY |
| Chemical Name | 3-Chloro-4-isopropoxy-5-propoxyphenylboronic acid |
| IUPAC Name | (3-chloro-4-propan-2-yloxy-5-propoxyphenyl)boronic acid |
| InChI | InChI=1S/C12H18BClO4/c1-4-5-17-11-7-9(13(15)16)6-10(14)12(11)18-8(2)3/h6-8,15-16H,4-5H2,1-3H3 |
| InChI Key | GGUNTVAELIRTON-UHFFFAOYSA-N |
| MDL Number | MFCD21332927 |
| Molecular Formula | C12H18BClO4 |
| Molecular Weight | 272.5329 |
| SMILES | CCCOc1cc(cc(c1OC(C)C)Cl)B(O)O |
| Synonyms | 3-Chloro-4-isopropoxy-5-propoxyphenylboronic acid,
2096339-54-5,
(3-Chloro-4-isopropoxy-5-propoxyphenyl)boronic acid,
MFCD21332927,
ZINC169964653,
Y2544,
B-9643,
C12H18BClO4,
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| Complexity | 240 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 272.099g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 272.532g/mol |
| Monoisotopic Mass | 272.099g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 58.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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