| CAS Number | 1072946-33-8 |
| Catalog Number | AG003MNC(AGN-PC-0WABAL) |
| Chemical Name | 5-Chloro-2-methyl-4-(trifluoromethyl)phenylboronic acid |
| IUPAC Name | [5-chloro-2-methyl-4-(trifluoromethyl)phenyl]boronic acid |
| InChI | InChI=1S/C8H7BClF3O2/c1-4-2-5(8(11,12)13)7(10)3-6(4)9(14)15/h2-3,14-15H,1H3 |
| InChI Key | WIXOOBHBVKOORA-UHFFFAOYSA-N |
| MDL Number | MFCD11053801 |
| Molecular Formula | C8H7BClF3O2 |
| Molecular Weight | 238.3992 |
| SMILES | OB(c1cc(Cl)c(cc1C)C(F)(F)F)O |
| Synonyms | 5-CHLORO-2-METHYL-4-(TRIFLUOROMETHYL)PHENYLBORONIC ACID,
1072946-33-8,
(5-Chloro-2-methyl-4-(trifluoromethyl)phenyl)boronic acid,
[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]boronic acid,
C8H7BClF3O2,
ACMC-2098rx,
SCHEMBL15757240,
CTK4A5249,
DTXSID40674542,
WIXOOBHBVKOORA-UHFFFAOYSA-N,
ANW-15643,
MFCD11053801,
AKOS015848373,
ZINC169903990,
RTR-001576,
PC412321,
TR-001576,
X2120,
A-4565,
I14-17219,
|
| Complexity | 224 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 238.018g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 238.397g/mol |
| Monoisotopic Mass | 238.018g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 40.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number