| CAS Number | 1072951-76-8 |
| Catalog Number | AG003G82(AGN-PC-0WA5V8) |
| Chemical Name | 2-[(4'-tert-Butyl-2'-methylphenoxy)methyl]phenylboronic acid |
| IUPAC Name | [2-[(4-tert-butyl-2-methylphenoxy)methyl]phenyl]boronic acid |
| InChI | InChI=1S/C18H23BO3/c1-13-11-15(18(2,3)4)9-10-17(13)22-12-14-7-5-6-8-16(14)19(20)21/h5-11,20-21H,12H2,1-4H3 |
| InChI Key | DUXBNUDEXAKRNL-UHFFFAOYSA-N |
| MDL Number | MFCD08276830 |
| Molecular Formula | C18H23BO3 |
| Molecular Weight | 298.1844 |
| SMILES | CC1=CC(C(C)(C)C)=CC=C1OCC2=CC=CC=C2B(O)O |
| Synonyms | 1072951-76-8,
2-[(4'-tert-Butyl-2'-methylphenoxy)methyl]phenylboronic acid,
(2-((4-(tert-Butyl)-2-methylphenoxy)methyl)phenyl)boronic acid,
2-[(4-tert-Butyl-2-methylphenoxy)methyl]phenylboronic acid,
SCHEMBL2560319,
CTK8A9151,
DTXSID20584771,
ANW-15702,
MFCD08276830,
AKOS015894214,
ZINC169903676,
RTR-001636,
OR361618,
AX8159349,
TR-001636,
Z7083,
A-9124,
I04-6870,
{2-[(4-tert-Butyl-2-methylphenoxy)methyl]phenyl}boronic acid,
2-[(4 inverted exclamation marka-tert-Butyl-2 inverted exclamation marka-methylphenoxy)methyl]phenylboronic acid,
C18H23BO3,
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| Complexity | 340 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 298.174g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 298.189g/mol |
| Monoisotopic Mass | 298.174g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 49.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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