| CAS Number | 1218790-55-6 |
| Catalog Number | AG00169P(AGN-PC-0WA6CL) |
| Chemical Name | 2-Carbamoyl-4-(trifluoromethyl)phenylboronic acid |
| IUPAC Name | [2-carbamoyl-4-(trifluoromethyl)phenyl]boronic acid |
| InChI | InChI=1S/C8H7BF3NO3/c10-8(11,12)4-1-2-6(9(15)16)5(3-4)7(13)14/h1-3,15-16H,(H2,13,14) |
| InChI Key | ZWBKNYWCDCOBOW-UHFFFAOYSA-N |
| MDL Number | MFCD13195676 |
| Molecular Formula | C8H7BF3NO3 |
| Molecular Weight | 232.9523 |
| SMILES | NC(=O)c1cc(ccc1B(O)O)C(F)(F)F |
| Synonyms | 2-CARBAMOYL-4-(TRIFLUOROMETHYL)PHENYLBORONIC ACID,
1218790-55-6,
(2-Carbamoyl-4-(trifluoromethyl)phenyl)boronic acid,
[2-carbamoyl-4-(trifluoromethyl)phenyl]boronic acid,
ACMC-209ahw,
SCHEMBL15010363,
CTK4B2828,
DTXSID40681599,
ANW-17874,
MFCD13195676,
AKOS015840297,
ZINC169934073,
PC412276,
TR-034818,
X1720,
A-5646,
I04-2273,
Boronic acid, B-[2-(aminocarbonyl)-4-(trifluoromethyl)phenyl]-,
C8H7BF3NO3,
|
| Complexity | 272 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 233.047g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 232.953g/mol |
| Monoisotopic Mass | 233.047g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 83.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Hazard Class
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Hazard statements
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H302-H315-H319-H335
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Packing Group
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Precautionary statements
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P261-P305+P351+P338
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UN Code
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Certificate of Analysis
Lot Number