| CAS Number | 849062-05-1 |
| Catalog Number | AG003KKE(AGN-PC-0UV8DM) |
| Chemical Name | (4-((2-Chloro-5-(trifluoromethyl)phenoxy)methyl)phenyl)boronic acid |
| IUPAC Name | [4-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]phenyl]boronic acid |
| InChI | InChI=1S/C14H11BClF3O3/c16-12-6-3-10(14(17,18)19)7-13(12)22-8-9-1-4-11(5-2-9)15(20)21/h1-7,20-21H,8H2 |
| InChI Key | SINBWLIQPYPVCZ-UHFFFAOYSA-N |
| MDL Number | MFCD09038412 |
| Molecular Formula | C14H11BClF3O3 |
| Molecular Weight | 330.4945 |
| SMILES | FC(C1=CC=C(Cl)C(OCC2=CC=C(B(O)O)C=C2)=C1)(F)F |
| Synonyms | 849062-05-1,
4-[(2'-Chloro-5'-(trifluoromethyl)phenoxy)methyl]phenylboronic acid,
(4-((2-Chloro-5-(trifluoromethyl)phenoxy)methyl)phenyl)boronic acid,
4-[(2-Chloro-5-(trifluoromethyl)phenoxy)methyl]phenylboronic acid,
(4-{[2-Chloro-5-(trifluoromethyl)phenoxy]methyl}phenyl)boronic acid,
SCHEMBL9893908,
CTK8B2418,
DTXSID60584654,
ANW-37891,
MFCD09038412,
AKOS015893182,
ZINC169903649,
RTR-026296,
PC412327,
TR-026296,
B-4211,
I04-2362,
[(2'-Chloro-5'-(trifluoromethyl)phenoxy)methyl]phenylboronic acid,
4-[(2 inverted exclamation marka-Chloro-5 inverted exclamation marka-(trifluoromethyl)phenoxy)methyl]phenylboronic acid,
4-[(2'-chloro-5'- methyl]phenylboronicacid,
|
| Complexity | 349 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 330.044g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 330.494g/mol |
| Monoisotopic Mass | 330.044g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 49.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
| Symbol: | |
|
Hazard statements
|
H413
|
|
Precautionary statements
|
|
Certificate of Analysis
Lot Number